The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17S. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoic acid .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate that is 1-O-phosphono-beta-D-mannopyranose in which one of the hydroxy groups of the phosphate is substituted by a [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]oxy group.


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)N</smiles> is a trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). It is a trihydroxycyclohexanone and a primary amino compound. It derives from a scyllo-inositol. It is a conjugate base of a 3-ammonio-2,3-dideoxy-scyllo-inosose(1+).


The molecule <smiles>CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc1ccccc1)C(O)=O</smiles> <smiles>CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](Cc1ccccc1)C(O)=O</smiles> is an N-acyl-D-phenylalanine resulting from the formal condensation of the amino group of D-phenylalanine with the carboxy group of trans-4-isopropylcyclohexanecarboxylic acid. An orally-administered, rapidly-absorbed, short-acting insulinotropic agent, it is used for the treatment of type 2 diabetes mellitus. It has the role of hypoglycemic agent . It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor . It is also related to or classified as N-acyl-D-phenylalanine  .


The molecule <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC=C)=O)O.Cl</smiles> <smiles>C1=2C[C@@H]3[C@@]4(CCC([C@H]5[C@@]4(C1=C(C(=CC2)O)O5)CCN3CC=C)=O)O.Cl</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of naloxone and hydrogen chloride. A specific opioid antagonist, it is used 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 the role of central nervous system depressant . It has the role of mu-opioid receptor antagonist . It has the role of antidote to opioid poisoning . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)C(C)=CC[C@]21[H]</smiles> <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)C(C)=CC[C@]21[H]</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCCCCC(=O)NCCCCCO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](OCCCCC(=O)NCCCCCO[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](OCCCCC(O)=O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1OCCCCCN</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCCCCC(=O)NCCCCCO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](OCCCCC(=O)NCCCCCO[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](OCCCCC(O)=O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1OCCCCCN</smiles> is A synthetic oligosaccharide derivative in which three beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[beta-D-Gal-(1->4)]-beta-D-GlcNAc tetrasaccharide units are linked through N-pentylpentanamide linkers, with a 5-aminopentyl spacer group attached to the GlcNAc residue within the terminal unit. Synthesised as a spacer-bridged oligosaccharide mimic of the capsular polysaccharide of Streptococcus pneumoniae serotype 14, the 5-aminopentyl spacer group affords a method of linking to the CRM197 carrier protein, a genetically detoxified form of diphtheria toxin. It has the role of mimotope . It is also related to or classified as oligosaccharide derivative .


The molecule <smiles>CC(=O)O[C@@H]1[C@H]2C3=C(C4=C(C=C3CC[N+]2(CC5=C1C=CC(=C5OC)OC)C)OCO4)O</smiles> is a quaternary ammonium ion that is (13S,14R)-1,13-dihydroxy-N-methylcanadine in which the alcoholic hydroxy group at position 13 has been converted into the corresponding acetate ester. It derives from a (13S,14R)-1,13-dihydroxy-N-methylcanadine.


The molecule <smiles>OC1=CC=2C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CNC2C=C1</smiles> <smiles>OC1=CC=2C(CCNC(=O)/C=C/C3=CC=C(O)C=C3)=CNC2C=C1</smiles> is N6-cis-p-Coumaroylserotonin. Its functional parent is serotonin . It is also related to or classified as carboxamide  . It is also related to or classified as hydroxyindoles .


The molecule <smiles>C([C@@](CCC(=O)O)(C(=O)O)O)C(=O)O</smiles> <smiles>C([C@@](CCC(=O)O)(C(=O)O)O)C(=O)O</smiles> is the (S)-enantiomer of homocitric acid. It is also related to or classified as homocitric acid  .


The molecule <smiles>O=C1N[C@H](C(=O)NC1=C)CC(C)C</smiles> <smiles>O=C1N[C@H](C(=O)NC1=C)CC(C)C</smiles> is Cyclo(dehydroala-L-Leu). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative  . It is also related to or classified as docosapentaenoate  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>C1=CC=C(C=C1)[C@H](CC(=O)O)N</smiles> is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is an enantiomer of a (R)-3-amino-3-phenylpropanoic acid. It is a tautomer of a (S)-3-ammonio-3-phenylpropanoate.


The molecule <smiles>C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl</smiles> is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.


The molecule <smiles>C1[C@]2([C@@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C42)OCO5)O</smiles> is a member of the class of pterocarpans that is (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene which is substituted by a hydroxy group at position 3, a second hydroxy group at position 6a (resulting in the CIP stereochemical designation changing to R,R), and a methylenedioxy group at positions 8-9. It is a metabolite of the pea phytoalexin (+)-pisatin, produced by the pea-pathogenic Fusarium oxysporum forma specialis pisi, and a number of other fungi, including Fusarium anruioides, Fusarium avenaceum, Mycosphaerella pinodes, and Stemphylium botryosum. It is a member of pterocarpans and a tertiary alcohol. It derives from a (+)-maackiain.


The molecule <smiles>S1(=O)(=O)C2=C(OC3=C1C=CC=C3)C=CC(=C2)N</smiles> <smiles>S1(=O)(=O)C2=C(OC3=C1C=CC=C3)C=CC(=C2)N</smiles> is 2-Phenoxathiinamine-10,10-dioxide. It is also related to or classified as organic heterotricyclic compound , oxacycle , organosulfur heterocyclic compound .


The molecule <smiles>CC(C)/C(=C/C(=O)O)/C(=O)O</smiles> is the 2-isopropyl derivative of maleic acid. It has a role as an Escherichia coli metabolite. It derives from a maleic acid. It is a conjugate acid of a 2-isopropylmaleate(2-).


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 7,4'-dimethyl ether 3-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C(C(C(=O)[O-])O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion arising from deprotonation of the sulfo and carboxy groups of 3-sulfolactic acid. It is a hydroxy monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a 3-sulfolactic acid.


The molecule <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisolone in which the oxo group at position 20 has been reduced to the corresponding alpha-hydroxy group. It is a metabolite of prednisolone. Its functional parent is prednisolone .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-hydroxy steroid .


The molecule <smiles>NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N</smiles> <smiles>NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N</smiles> is A racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group. Its functional parent is Ro 320-1195 . It is also related to or classified as organofluorine compound  . It is also related to or classified as benzoylpyrazole  . It is also related to or classified as primary amino compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A diadenosyl diphosphate having two 5'-adenosyl residues attached at the P(1)- and P(2)-positions of the diphosphate. It is a conjugate acid of P(1),P(2)-bis(5'-adenosyl) diphosphate(2-) . It is also related to or classified as diadenosyl diphosphate .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H]([C@H](C1)O)O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H]([C@H](C1)O)O)CO)C)C)CC(C)C</smiles> is 19-hydroxyl-19,20-dihydrophomacin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate . It is also related to or classified as hydroperoxydocosapentaenoate .


The molecule <smiles>CC(O)=O.FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1</smiles> <smiles>CC(O)=O.FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC1CCCCN1</smiles> is an acetate salt obtained by combining flecainide with one molar equivalent of acetic acid. An antiarrhythmic agent used to prevent and treat tachyarrhythmia (abnormal fast rhythm of the heart). It has the role of anti-arrhythmia drug . It is also related to or classified as acetate salt .


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([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal acyl-CoA(4-) that is the tetraanion of deoxycholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a deoxycholoyl-CoA.


The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O</smiles> is a neopterin where positions C-7 and C-8 have been hydrogenated. It has a role as a metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a dihydropterin and a member of neopterins.


The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 2-oxindole-3-acetic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an Arabidopsis thaliana metabolite. It is an O-acyl carbohydrate, a beta-D-glucoside and a member of oxindoles. It derives from a 2-oxindole-3-acetic acid.


The molecule <smiles>C1=C(OCC2=CC=CC(=C2)C#N)C=C3OC(=C(O)C(=O)C3=C1O)C4=CC=C5C(=C4)OCO5</smiles> <smiles>C1=C(OCC2=CC=CC(=C2)C#N)C=C3OC(=C(O)C(=O)C3=C1O)C4=CC=C5C(=C4)OCO5</smiles> is 3-[[2-(1,3-Benzodioxol-5-yl)-3,5-dihydroxy-4-oxochromen-7-yl]oxymethyl]benzonitrile. It has the role of anticoronaviral agent . It is also related to or classified as hydroxyflavan .


The molecule <smiles>[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC</smiles> <smiles>[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC</smiles> is FM 1-43 dye. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as quaternary ammonium salt , pyridinium salt , organic bromide salt .


The molecule <smiles>C1([C@]2([C@](CCC1)([C@H]([C@@]([C@H]([C@@H]2O)O)(O)C)/C=C/C(=C\COC)/C)C)[H])(C)C</smiles> <smiles>C1([C@]2([C@](CCC1)([C@H]([C@@]([C@H]([C@@H]2O)O)(O)C)/C=C/C(=C\COC)/C)C)[H])(C)C</smiles> is A labdane diterpenoid with formula C21H36O4, originally isolated from the seeds of Oryza sativa. It has the role of plant metabolite . It is also related to or classified as ether  . 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 triol , labdane diterpenoid , olefinic compound .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)[O-])N</smiles> is an organophosphate oxoanion which is obtained from 2',3'-cyclic AMP by removal of a proton from the cyclic phosphate group. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2',3'-cyclic AMP.


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H](O1)COP([O-])(=O)OP([O-])(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC=4C(=NC=NC34)N)=O)O)O)N5C=NC=6C(=NC=NC56)N</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H](O1)COP([O-])(=O)OP([O-])(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)N3C=NC=4C(=NC=NC34)N)=O)O)O)N5C=NC=6C(=NC=NC56)N</smiles> is dianion of P(1),P(2)-bis(5'-adenosyl) diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC1CNCCN1S(=O)(=O)c1cccc2cnccc12</smiles> <smiles>CC1CNCCN1S(=O)(=O)c1cccc2cnccc12</smiles> is 5-(2-methylpiperazine-1-sulfonyl)isoquinoline. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor . It is also related to or classified as isoquinolines , N-sulfonylpiperazine .


The molecule <smiles>[H]C1(CC2(O)OOC3([H])CC4([H])CC(O)CCC4(C)C4([H])CCC1(C)C2C34)C(C)CCCC(C)C</smiles> <smiles>[H]C1(CC2(O)OOC3([H])CC4([H])CC(O)CCC4(C)C4([H])CCC1(C)C2C34)C(C)CCCC(C)C</smiles> is astropectenol B. It has the role of animal metabolite . It has the role of marine metabolite .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as C27-steroid , organic peroxide .


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C)[C@@]3([H])[C@H](O)C[C@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C1=CC(=O)OC1</smiles> is lokundjoside. Its functional parent is bipindogenin . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@@]1([H])C2=CCC1(C)C</smiles> <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@@]1([H])C2=CCC1(C)C</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCC=O</smiles> is the omega-oxo fatty acid obtained by oxygenation at position 26 of hexacosanoic acid. It is an omega-oxo fatty acid, an aldehydic acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-oxohexacosanoate.


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoate. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>CS(=O)CCCCCCCCC(=O)N</smiles> is a monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a monocarboxylic acid amide and a sulfoxide. It derives from a nonanoic acid.


The molecule <smiles>Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1</smiles> <smiles>Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1</smiles> is A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6 and 4' respectively. It has the role of plant metabolite . Its functional parent is aurone . It is also related to or classified as hydroxyaurone .


The molecule <smiles>F[W-3](F)(F)(F)(F)(F)(F)F</smiles> <smiles>F[W-3](F)(F)(F)(F)(F)(F)F</smiles> is octafluorotungstate(3-). It is also related to or classified as tungsten coordination entity , perfluorometallate anion .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H]([C@H](C1)OC)O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H]([C@H](C1)OC)O)CO)C)C)CC(C)C</smiles> is 19-methoxy-19,20-dihydrophomacin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>Cl[C@@]12C(=O)C=3C(O)=C(C(=O)C(C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C/C=C(/CCC=C(C)C)\C)=O)=[N+]=[N-])C</smiles> <smiles>Cl[C@@]12C(=O)C=3C(O)=C(C(=O)C(C3C([C@@]1(OC(C)(C)[C@@H](C2)Cl)C/C=C(/CCC=C(C)C)\C)=O)=[N+]=[N-])C</smiles> is SF2415A3. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17S. It has the role of mouse metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,17S,19Z)-17-hydroperoxydocosahexaenoate .  It is also related to or classified as hydroperoxy polyunsaturated fatty acid  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as docosanoid .


The molecule <smiles>C=1C=C(C=CC1)C(C=2C=CC=CC2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C=3C=CC=CC3)C(=O)N</smiles> <smiles>C=1C=C(C=CC1)C(C=2C=CC=CC2)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C=3C=CC=CC3)C(=O)N</smiles> is A dipeptide resulting from the formal coupling of the carboxy group of N(2)-(diphenylacetyl)-D-arginine with the alpha-amino group of D-2-phenylglycinamide. It has the role of neuropeptide FF receptor antagonist . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and (at the reducing end) N-acetyl-beta-D-glucosamine residues, all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> <smiles>CC(C)=C[C@H]1[C@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (-)-trans-allethrin. Its functional parent is (-)-trans-chrysanthemic acid . It is also related to or classified as trans-allethrin .


The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an EET obtained by formal epoxidation of the 14,15-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 14,15-EET(1-).


The molecule <smiles>C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C</smiles> <smiles>C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C</smiles> is A vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. It has the role of phytoalexin . It has the role of antifungal agent . It is also related to or classified as vetispirane sesquiterpenoid .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C</smiles> is a dicarboxylic acid monoester that is the hydrogen succinate ester of 6beta-hydroxyprogesterone. It is a dicarboxylic acid monoester, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a steroid ester and a hemisuccinate. It derives from a 6beta-hydroxyprogesterone and a succinic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide that consists of a galactopyranose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactopyranose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H](CC1)O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H](CC1)O)CO)C)C)CC(C)C</smiles> is 19,20-dihydrophomacin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative  . It is also related to or classified as docosahexaenoate  .


The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)[NH3+]</smiles> is a dTDP-4-amino-4,6-dideoxy-D-galactose(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups It is an isoprenoid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-).


The molecule <smiles>C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12</smiles> <smiles>C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@H]3CCC[C@H](C)N3C)[C@@H]12</smiles> is A  piperidine alkaloid that is decahydronaphtho[2,3-c]furan-1(3H)-one substituted by a methyl group at position 3 and a 2-[(2R,6S)-1,6-dimethylpiperidin-2-yl]ethenyl group at position 4. It has been isolated from the bark of Australian magnolias. It has the role of muscarinic antagonist .   It is also related to or classified as gamma-lactone  . It is also related to or classified as piperidine alkaloid , organic heterotricyclic compound .


The molecule <smiles>[H]C(=O)\C=C\C(O)CCCCC</smiles> <smiles>[H]C(=O)\C=C\C(O)CCCCC</smiles> is the E (trans) stereoisomer of 4-hydroxynon-2-enal; it is the primary alpha,beta-unsaturated hydroxyalkenal produced by lipid peroxidation in cells. It is also related to or classified as 4-hydroxynon-2-enal  . It is also related to or classified as 4-hydroxynonenal  .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])CO)[C@@H]5OC([C@H](OC(=O)C)C(OC(=O)C)[C@@H]5O)C</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])CO)[C@@H]5OC([C@H](OC(=O)C)C(OC(=O)C)[C@@H]5O)C</smiles> is Vitexin 3''',4'''-Di-O-acetyl 2''-O-rhamnoside. It is also related to or classified as C-glycosyl compound , flavonoids .


The molecule <smiles>[H]OP(O[H])O[H]</smiles> <smiles>[H]OP(O[H])O[H]</smiles> is phosphorous acid. It is a conjugate acid of dihydrogenphosphite . It is also related to or classified as phosphorus oxoacid .


The molecule <smiles>Br.C1CNC[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> <smiles>Br.C1CNC[C@@H](C2=C1C=C(C(=C2)O)O)C3=CC=CC=C3</smiles> is A hydrobromide obtained by combining (R)-SKF 38393 with one molar equivalent of hydrogen bromide. It is also related to or classified as hydrobromide  .


The molecule <smiles>C(C(Cl)Cl)(Cl)Cl</smiles> is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.


The molecule <smiles>O1[C@@H](C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](C2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A flavone C-glycoside that is 7-O-methylapigenin in which the hydrogen at position 6 has been replaced by a beta-D-glucosyl residue. It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of adenosine A1 receptor antagonist . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is apigenin . It is also related to or classified as monomethoxyflavone  . It is also related to or classified as polyphenol , dihydroxyflavone , monosaccharide derivative , flavone C-glycoside .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosahexaenoate that is the conjugate base of (17S)-HPDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate . It is also related to or classified as hydroperoxydocosahexaenoate .


The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C=C(C3C([C@H]2C1)=O)O)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C=C(C3C([C@H]2C1)=O)O)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> is Napyradiomycin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc2OC(C)(C)C=Cc32)c1O</smiles> <smiles>CC(C)=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc2OC(C)(C)C=Cc32)c1O</smiles> is A member of the class of  hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a  3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has the role of plant metabolite . It is also related to or classified as hydroxyisoflavans .


The molecule <smiles>C/C(=C\\CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/CC/C=C(\\C)/CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate; major species at pH 7.3. It is a conjugate base of a (2E,6E,10E)-omega-hydroxyfarnesyl diphosphate.


The molecule <smiles>CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)CC2=CNC=N2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](CC4=CC=CC=C4)N</smiles> is a 30-membered homodetic cyclic peptide comprising the sequence D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Nle-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Glu-Ala-His-Lys-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2 cyclised by an amide bridge, formed by condensation of the side-chain carboxy group of the Glu residue at position 19 and the side-chain amino group of the Lys residue at position 22. It has a role as a corticotropin-releasing factor receptor antagonist and a neuroprotective agent. It is a homodetic cyclic peptide and a polypeptide.


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CC[C@H](O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(CO)CC[C@@H](C(C)=C)[C@]21[H]</smiles> is A pentacyclic triterpenoid that is lupane having a double bond at position 20(29) as well as 3beta-hydroxy and 28-hydroxymethyl substituents. It has the role of antiviral agent . It has the role of metabolite . It has the role of analgesic . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (+)-trans-allethrin. Its functional parent is (+)-trans-chrysanthemic acid . It is also related to or classified as trans-allethrin .


The molecule <smiles>S(OC=1C=C(C=2OC=3C(C(=O)C2OC4OC(C(O)C(O)C4O)C)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O</smiles> <smiles>S(OC=1C=C(C=2OC=3C(C(=O)C2OC4OC(C(O)C(O)C4O)C)=C(O)C=C(O)C3)C=CC1O)(O)(=O)=O</smiles> is (5-{5,7-dihydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O</smiles> is an organosulfonic acid obtained by formal hydrosulfonation across the 2 and 3 positions of menadione. It derives from a menadione. It is a conjugate acid of a menadione sulfonate.


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](OC=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@H](O)[C@H]1CO</smiles> is epiafzelechin 3-o-beta-d-allopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(OC)C=C4</smiles> <smiles>OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(OC)C=C4</smiles> is 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>CC(O)CCO</smiles> <smiles>CC(O)CCO</smiles> is A butanediol compound having two hydroxy groups in the 1- and 3-positions. It is also related to or classified as glycol  . It is also related to or classified as butanediol  .


The molecule <smiles>N1C(=NC2=C(C1=O)C(=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(N)=O)N</smiles> <smiles>N1C(=NC2=C(C1=O)C(=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(N)=O)N</smiles> is A 7-deazaguanosine ribonucleoside that has 7-carbamoyl-7-deazaguanine as the nucleobase. It is present in archaeal tRNA and has also been found in bacterial DNA. Its functional parent is 7-carboxy-7-deazaguanine . Its functional parent is archaeosine . It is also related to or classified as primary carboxamide  . It is also related to or classified as 7-deazaguanine ribonucleoside .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC([C@@H](C1)OC)=O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC([C@@H](C1)OC)=O)CO)C)C)CC(C)C</smiles> is 18-oxo-19-hydroxyl-19,20-dihydrophomacin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O</smiles> <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C(O)=O</smiles> is A retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of keratolytic drug . It has the role of signalling molecule . It has the role of retinoid X receptor agonist . It has the role of anti-inflammatory agent . It has the role of retinoic acid receptor agonist . It has the role of AP-1 antagonist . It has the role of human metabolite . It is a conjugate acid of all-trans-retinoate .  It is also related to or classified as retinoic acid  . It is also related to or classified as vitamin A .


The molecule <smiles>C(=C\\C(=C(/C(=O)O)\\N)\\C(=O)O)\\C=O</smiles> is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has a role as a mouse metabolite. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC=CC(O5)(C)C)C</smiles> is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a member of pyrans.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-beta-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is also related to or classified as 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-4-O-sulfonato-D-galactopyranose(2-)  .


The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)C(C)C)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)C(C)C)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is betamethasone acibutate. Its functional parent is betamethasone . It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as acetate ester  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 20-oxo steroid , steroid ester , fluorinated steroid .


The molecule <smiles>C\C(CO)=C/CNc1ncnc2n(CC(N)C(O)=O)cnc12</smiles> <smiles>C\C(CO)=C/CNc1ncnc2n(CC(N)C(O)=O)cnc12</smiles> is lupinic acid. It is also related to or classified as alanine derivative , purine alkaloid , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCC1=C2/C=C\\3/C(=C4C(=C(C5=N/C(=C\\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)[O-])C)C(=C4O)C(=O)OC)N3)C</smiles> is a cyclic tetrapyrrole anion that is the conjuagte base of epoxypheophorbide a. Major microspecies at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of an epoxypheophorbide a. It is a conjugate acid of an epoxypheophorbide a(2-).


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O</smiles> is 2D-2,3,5/4,6-pentahydroxycyclohexanone. Its functional parent is 1D-chiro-inositol . It is also related to or classified as pentahydroxycyclohexanone .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3)C=CC2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C3=C(OC(=O)C=C3)C=CC2)CO</smiles> is Mahaleboside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>CCC(C)=O</smiles> <smiles>CCC(C)=O</smiles> is A dialkyl ketone that is a four-carbon ketone carrying a single keto- group at position C-2. It has the role of polar aprotic solvent . It has the role of bacterial metabolite .  It is also related to or classified as dialkyl ketone  . It is also related to or classified as volatile organic compound , butanone , methyl ketone .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC([C@H](C1)OC)=O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC([C@H](C1)OC)=O)CO)C)C)CC(C)C</smiles> is 18-oxo-19-methoxy-19,20-dihydrophomacin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C1(C)(C)CC=CC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C</smiles> <smiles>C1(C)(C)CC=CC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)C</smiles> is A retinoid obtained by 3,4-desaturation of beta-ionone ring of all-trans-retinoic acid. It has the role of human xenobiotic metabolite . Its functional parent is all-trans-retinoic acid .  It is also related to or classified as retinoid  . It is also related to or classified as vitamin A .


The molecule <smiles>CSCCCC[C@@H](C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxydihomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-dihomomethioninate.


The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CCC(=O)O5)C</smiles> is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([O-])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(C([O-])=O)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>OC1=C2C(N(C3=C(C2=O)C=CC=C3O)C)=CC(O)=C1CC=C(C)C</smiles> <smiles>OC1=C2C(N(C3=C(C2=O)C=CC=C3O)C)=CC(O)=C1CC=C(C)C</smiles> is Junosine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-(indol-3-ylacetyl)glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a N-(indol-3-ylacetyl)glutamine.


The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@H](CC3)C(O)CC(O)=O)(C1)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@H](CC3)C(O)CC(O)=O)(C1)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11beta-Hydroxy-3,20-dioxopregn-4-en-21-oic acid. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[O-]C(=O)C1CC(=O)NC(=O)N1</smiles> <smiles>[O-]C(=O)C1CC(=O)NC(=O)N1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of dihydroorotic acid. Its functional parent is orotate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>OCC(C(O)C)=O</smiles> <smiles>OCC(C(O)C)=O</smiles> is A primary alpha-hydroxy ketone that is butan-2-one substituted by a hydroxy group at positions 1 and 3. Its functional parent is butan-2-one . Its functional parent is butane-1,3-diol . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as secondary alpha-hydroxy ketone  .


The molecule <smiles>C(CCCCCCCC)CCC([O-])=O.[Na+]</smiles> <smiles>C(CCCCCCCC)CCC([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of dodecanoic acid by a sodium ion. It has the role of detergent . It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](CC(CC1)=O)CO)C)C)CC(C)C</smiles> is 18-oxo-19,20-dihydrophomacin C. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C=C2)O)=O</smiles> <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C=C2)O)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CCCCCCCC[C@H]1[C@H](O1)CCCCCCCC(=O)O</smiles> is a 9,10-epoxyoctadecanoic acid in which the chiral centres at positions 9 and 10 have R- and S-configuration respectively. It is a conjugate acid of a (9R,10S)-9,10-epoxyoctadecanoate. It is an enantiomer of a (9S,10R)-epoxyoctadecanoic acid.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SCCCCCCN)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a primary amino compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.


The molecule <smiles>C[NH2+]CC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an organic cation resulting from the protonation of the amino group of (R)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-fluoxetine. It is an enantiomer of a (S)-fluoxetine(1+).


The molecule <smiles>[O-][N+](=O)OCCNC(=O)c1cccnc1</smiles> <smiles>[O-][N+](=O)OCCNC(=O)c1cccnc1</smiles> is A pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has the role of vasodilator agent . It has the role of potassium channel opener . Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide , nitrate ester .


The molecule <smiles>C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H]1CC(C(CS)N1O)c1ccc2OCOc2c1)C(O)=O</smiles> is A dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage.  It is also related to or classified as dipeptide  . It is also related to or classified as benzodioxoles .


The molecule <smiles>CC(C)C(C)CCC(C)C(C)C</smiles> <smiles>CC(C)C(C)CCC(C)C(C)C</smiles> is an alkane that is octane substituted by a methyl group at positions 2,3,6 and 7. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite .  It is also related to or classified as alkane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C1C(NCC1=O)C(=O)O</smiles> is the 4-isomer of oxoproline. It has a role as a metabolite. It is a conjugate acid of a 4-oxoprolinate. It is a tautomer of a 4-oxoproline zwitterion.


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)O)/CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin H. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O</smiles> is A C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a conjugate acid of gibberellin A14(2-) . It is also related to or classified as C20-gibberellin , dicarboxylic acid , gibberellin monocarboxylic acid .


The molecule <smiles>CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O</smiles> is a dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has a role as a farnesoid X receptor agonist and a hepatoprotective agent. It is a dihydroxy-5beta-cholanic acid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It derives from a chenodeoxycholic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and-beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a beta-D-glucuronic acid and a N-acetyl-alpha-D-glucosamine.


The molecule <smiles>Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1</smiles> <smiles>Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1</smiles> is A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has the role of muscarinic antagonist . It has the role of parasympatholytic . It has the role of antispasmodic drug . Its functional parent is 3-methylflavone-8-carboxylic acid . Its functional parent is 2-(piperidin-1-yl)ethanol . It is also related to or classified as flavones  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as piperidines , tertiary amino compound .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-asparagine. It derives from a L-glutamine and a L-asparagine.


The molecule <smiles>CC1=CC(=C2C(=C1)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O</smiles> is an oxaspiro compound, a member of 1-benzofurans, a methyl ester and a cyclohexadiene. It has a role as an antimicrobial agent.


The molecule <smiles>CC#N</smiles> <smiles>CC#N</smiles> is A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has the role of polar aprotic solvent . It has the role of EC 3.5.1.4 (amidase) inhibitor .  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as volatile organic compound .


The molecule <smiles>CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C</smiles> <smiles>CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C</smiles> is Nilvadipine. It is also related to or classified as nitrile  . It is also related to or classified as methyl ester  . It is also related to or classified as isopropyl ester  . It is also related to or classified as dihydropyridine  .


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(Oc3ccc(cc3)-c3cc(=O)c4c(O)cc(O)cc4o3)c(O)cc2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(Oc3ccc(cc3)-c3cc(=O)c4c(O)cc(O)cc4o3)c(O)cc2o1</smiles> is A biflavonoid that is apigenin substituted by a 4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy group at position 6. A diflavonyl ether, it is isolated from Rhus succedanea and has been found to possess significant cytotoxic potential. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of neuroprotective agent . Its functional parent is apigenin . It is also related to or classified as hydroxyflavone , aromatic ether , biflavonoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a hexacosanyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long chain base, and hydroxylation at C-2 of the very long chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2-OH-26:0).


The molecule <smiles>[H][C@@]12C[C@H](C)CCC(=O)\C(C)=C\C[C@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@H](C)CCC(=O)\C(C)=C\C[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone with formula C15H20O3. It is a natural product isolated from the aerial parts of Inula viscosa, a widespread Mediterranean plant known for its content of pharmacologically active metabolites. It has herbicidal, antifungal and antiamoebic activity. It has the role of antiamoebic agent . It has the role of herbicide . It has the role of antifungal agent . It has the role of phytotoxin . It is also related to or classified as organic heterobicyclic compound , sesquiterpene lactone , cyclic ketone .


The molecule <smiles>Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12</smiles> <smiles>Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12</smiles> is A member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has the role of anxiolytic drug . It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of sedative . It has the role of muscle relaxant . It has the role of GABA agonist .  It is also related to or classified as organochlorine compound  . It is also related to or classified as triazolobenzodiazepine .


The molecule <smiles>[C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C(=O)[O-])[H])(C)C(=O)[O-])O)C</smiles> <smiles>[C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C(=O)[O-])[H])(C)C(=O)[O-])O)C</smiles> is A dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as gibberellin carboxylic acid anion .


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


The molecule <smiles>C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, a metabolite and a mycotoxin. It is a member of cyclopropanes, a dicarboxylic acid monoamide, a L-glutamine derivative and a non-proteinogenic L-alpha-amino acid.


The molecule <smiles>[Mg++]</smiles> <smiles>[Mg++]</smiles> is magnesium(2+). It has the role of geroprotector . It has the role of cofactor . It is also related to or classified as monoatomic dication  . It is also related to or classified as magnesium cation , divalent metal cation .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](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)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.


The molecule <smiles>CCC1=C[NH+](CCC1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC</smiles> is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear trisaccharide comprising two beta-D-galactosyl residues and (at the reducing end) a beta-D glucose linked in sequence (1->3) and (1->4).  It is also related to or classified as oligosaccharide  . It is also related to or classified as trisaccharide .


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)OC)/CC(=O)O)C</smiles> is Skeletocutin G. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[N+](NCCC([O-])=O)(C)(C)C</smiles> <smiles>[N+](NCCC([O-])=O)(C)(C)C</smiles> is an ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatment of heart failure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. It has the role of EC 1.14.11.1 (gamma-butyrobetaine dioxygenase) inhibitor . It has the role of neuroprotective agent . It has the role of cardioprotective agent . It is also related to or classified as ammonium betaine .


The molecule <smiles>O=C(OCCCCCCCCC(=O)O)/C=C(/C[C@@H]1OC[C@@H]2C[C@@H]3[C@@H](O[C@@]1(O)[C@H]2O3)[C@H]([C@@H](O)C)C)\C</smiles> <smiles>O=C(OCCCCCCCCC(=O)O)/C=C(/C[C@@H]1OC[C@@H]2C[C@@H]3[C@@H](O[C@@]1(O)[C@H]2O3)[C@H]([C@@H](O)C)C)\C</smiles> is Mupirocin F2. It is also related to or classified as organic heterobicyclic compound , oxacycle .


The molecule <smiles>C1(=CC=C(C=C1)C(OCC)=O)OC(CCCCCNC(N)=N)=O.S(=O)(=O)(C)O</smiles> <smiles>C1(=CC=C(C=C1)C(OCC)=O)OC(CCCCCNC(N)=N)=O.S(=O)(=O)(C)O</smiles> is gabexate methanesulfonate. It is also related to or classified as guanidines , benzoate ester , methanesulfonate salt .


The molecule <smiles>C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)C=C</smiles> is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing an additional hydroxy substituent at the 3alpha-position. It has a role as a plant metabolite.


The molecule <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC)C(C)N(C)C</smiles> <smiles>[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)OC)C(C)N(C)C</smiles> is A steroid alkaloid that is pregn-5-ene substituted by a methoxy group at position 3beta, a methyl group at position 20S, and a dimethylamino group at position 21. It has the role of antibacterial agent . It has the role of immunosuppressive agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of hepatoprotective agent . It has the role of plant metabolite .  It is also related to or classified as aza-steroid  . It is also related to or classified as steroid alkaloid , tertiary amino compound .


The molecule <smiles>[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C</smiles> <smiles>[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C</smiles> is physostigmine. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of miotic . It has the role of antidote to curare poisoning . It is also related to or classified as carbamate ester , indole alkaloid .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C=O)[C@@]1([H])[C@@]2(C)CC[C@H](O)[C@@]1(C)C(O)=O</smiles> is A C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. Its functional parent is gibberellin A14 . It is a conjugate acid of gibberellin A14 aldehyde(1-) . It is also related to or classified as C20-gibberellin , gibberellin monocarboxylic acid .


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


The molecule <smiles>CC[C@H](C)[C@H](NC)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC)C(O)=O</smiles> is an N-methyl-L-amino acid that is L-isoleucine in which one of the hydrogens attached to the alpha-nitrogen is substituted by a methyl group.  It is also related to or classified as N-methylisoleucine  . It is also related to or classified as N-methyl-L-alpha-amino acid .


The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(NC2=O)C)=O</smiles> <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(NC2=O)C)=O</smiles> is A member of the class of pyranopyrroles with formula C17H21NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as enol  . It is also related to or classified as pyranopyrrole , cyclic ketone , gamma-lactam .


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]5[C@H](O[C@H]([C@@H]5O)N6C=NC7=C(N=CN=C76)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)CO)N1C=C(C(=O)NC1=O)C)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@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O</smiles> is an oligonucleotide comprised of a sequence of eight adenosine, five thymidine and a further eight adenosine residues connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyadenosine 5'-monophosphate residue and a thymidine 5'-monophosphate residue.


The molecule <smiles>O1C=2C3=C(C(CCN(C)C)=CC2OC1)C=CC=4C3=CC=CC4</smiles> <smiles>O1C=2C3=C(C(CCN(C)C)=CC2OC1)C=CC=4C3=CC=CC4</smiles> is an organic heterotetracyclic compound that is 2-(2H-phenanthro[3,4-d][1,3]dioxole in which the hydrogen at position 5 has been replaced by a 2-(dimethylamino)ethyl group. It is also related to or classified as organic heterotetracyclic compound , tertiary amino compound , cyclic acetal .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from stearic acid. It has a role as a mouse metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a N-stearoyltaurine(1-).


The molecule <smiles>CCCC(CCC)C(=O)N</smiles> is a fatty amide derived from valproic acid. It has a role as a metabolite and a teratogenic agent. It derives from a valproic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>OCC(C)(O)C</smiles> <smiles>OCC(C)(O)C</smiles> is A glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite . It is also related to or classified as glycol  . It is also related to or classified as primary alcohol  . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a butyrate ester and a C-nitro compound. It derives from a 4-nitrophenol.


The molecule <smiles>O1C(OC=2C(=CC(=C(O)C2)C(=O)C(O)CC3=CC(CC=C(C)C)=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> <smiles>O1C(OC=2C(=CC(=C(O)C2)C(=O)C(O)CC3=CC(CC=C(C)C)=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(5-hydroxy-4-{2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C=O)[H])(C)C(=O)[O-])O)C</smiles> <smiles>[C@]12(CC[C@@H]([C@@]([C@]1([C@@H]([C@]34[C@]2(CC[C@H](C3)C(C4)=C)[H])C=O)[H])(C)C(=O)[O-])O)C</smiles> is A carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A14 aldehyde. It is also related to or classified as gibberellin carboxylic acid anion .


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


The molecule <smiles>CCN1C(=O)NC(C1=O)c1ccccc1</smiles> <smiles>CCN1C(=O)NC(C1=O)c1ccccc1</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has the role of anticonvulsant . It is also related to or classified as imidazolidine-2,4-dione .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@H]5O[C@H]5[C@H](C4)O)[C@@H]6[C@H]7O[C@H]7[C@H](C=C6C2)O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@H]5O[C@H]5[C@H](C4)O)[C@@H]6[C@H]7O[C@H]7[C@H](C=C6C2)O)C</smiles> is Mycoediketopiperazine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)=O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)=O</smiles> is Caffeoyl C1-glucuronide. Its functional parent is hydroxycinnamic acid . It is also related to or classified as glycoside  .


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as (2E)-3-phenylprop-2-enoyl (cinnamoyl). It has a role as a metabolite. It is a conjugate acid of a N-cinnamoylglycinate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCCC)O)C(=O)OCC(CO)O</smiles> is a mycolate ester formed by esterification of keto-meromycolic acid with the 1-OH of glycerol. It has a role as an antigen. It derives from a keto-meromycolic acid and a glycerol.


The molecule <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)O)/CC(=O)O)C</smiles> <smiles>O=C1OC(=O)C(=C1CCCCCCCCCCCCCC/C(/C(=O)O)=C(\C(=O)O)/CC(=O)O)C</smiles> is Skeletocutin F. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O</smiles> is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has a role as an antimicrobial agent, a bacterial metabolite and an antifungal agent. It is a member of phenazines, a monocarboxylic acid and an aromatic carboxylic acid. It is a conjugate acid of a phenazine-1-carboxylate.


The molecule <smiles>C[N+]1=CC=CC(=C1)C(=O)[O-]</smiles> is an iminium betaine that is the conjugate base of N-methylnicotinic acid, arising from deprotonation of the carboxy group. It has a role as a plant metabolite, a food component and a human urinary metabolite. It is an iminium betaine and an alkaloid. It derives from a nicotinate. It is a conjugate base of a N-methylnicotinic acid.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is an organic disulfide that is the L-cysteinyl derivative of glutathione. It has the role of human metabolite .  It is also related to or classified as organic disulfide  . It is also related to or classified as glutathione derivative , dicarboxylic acid monoamide .


The molecule <smiles>[C@H]1([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)C(=O)[O-]</smiles> <smiles>[C@H]1([C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)C(=O)[O-]</smiles> is alpha-D-mannopyranuronate.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>CC1(C)C2CC(O)C(=C)C1C2</smiles> <smiles>CC1(C)C2CC(O)C(=C)C1C2</smiles> is A  pinane monoterpenoid that is a bicyclo[3.1.1]heptane substituted by two methyl groups at position 6, a methylidene group at position 2 and a hydroxy group at position 3. It has the role of volatile oil component . It has the role of GABA modulator . It has the role of mouse metabolite . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pinane monoterpenoid , carbobicyclic compound .


The molecule <smiles>C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-L-galactose 1-phosphate. It is an enantiomer of an alpha-D-galactose 1-phosphate(2-).


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C</smiles> is an  epoxycarotenol that is beta-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in Euglenophyta. It has the role of biological pigment . It has the role of marine metabolite . It has the role of plant metabolite . It is also related to or classified as epoxycarotenol .


The molecule <smiles>C\C=C(/N)C(O)=O</smiles> <smiles>C\C=C(/N)C(O)=O</smiles> is A 2,3-dehydroamino acid resulting from the formal elimination of water from the side-chain of threonine. Its functional parent is 2-butenoic acid .   It is also related to or classified as enamine  . It is also related to or classified as 2,3-dehydroamino acid , threonine derivative .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O</smiles> is A C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid. Its functional parent is gibberellin A12 . It is a conjugate acid of gibberellin A25(3-) . It is also related to or classified as C20-gibberellin , tricarboxylic acid .


The molecule <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=CC=C4)N(C3=O)C)C)=CC=C1</smiles> <smiles>O=[N+]([O-])C1=C2C(NC=C2C[C@@H]3N(C(=O)[C@](O)(CC4=CC(O)=CC=C4)N(C3=O)C)C)=CC=C1</smiles> is Thaxtomin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and eicosanoyl respectively. It derives from an icosanoic acid and an oleic acid.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a ribose monophosphate and a N-glycosyl compound. It derives from an anthranilic acid. It is a conjugate acid of a N-(5-phosphonato-beta-D-ribosyl)anthranilate.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(OC(=O)CCCC)C(=O)CO</smiles> is cortisol 17-valerate. It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as valerate ester  . It is also related to or classified as cortisol ester , glucocorticoid .


The molecule <smiles>CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]</smiles> is the anhydrous form of the hydrochloride salt of lidocaine. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]S(=O)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio. It has a role as a food antioxidant. It contains a disulfite.


The molecule <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1</smiles> <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1</smiles> is A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has the role of hormone agonist . It has the role of plant metabolite . It is also related to or classified as 4',7-dihydroxyflavanone  .


The molecule <smiles>NC(=[NH2+])NCCCCNP([O-])([O-])=O</smiles> <smiles>NC(=[NH2+])NCCCCNP([O-])([O-])=O</smiles> is conjugate base of N(4)-phosphoagmatine arising from deprotonation of the N-phospho group and protonation of the guanidino group; major species at pH 7.3. It is also related to or classified as organic phosphoramidate anion .


The molecule <smiles>CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is carnitine . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as O-acetylcarnitine  .


The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(C(=O)[O-])CCC1)[H])(C)C(=O)[O-]</smiles> <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@H]4C[C@@]3([C@H]2C(=O)[O-])CC4=C)[H])(C(=O)[O-])CCC1)[H])(C)C(=O)[O-]</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of gibberellin A25. It is also related to or classified as tricarboxylic acid trianion , gibberellin carboxylic acid anion .


The molecule <smiles>S(O)(O)(=O)=O.C1C[C@H]([C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(CN)=O)[C@@H](OC)[C@@H](O)[C@@H]2N)O[C@@]1([C@@H](N)C)[H])N.S(O)(O)(=O)=O</smiles> <smiles>S(O)(O)(=O)=O.C1C[C@H]([C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(CN)=O)[C@@H](OC)[C@@H](O)[C@@H]2N)O[C@@]1([C@@H](N)C)[H])N.S(O)(O)(=O)=O</smiles> is astromycin sulfate. Its functional parent is astromicin . It is also related to or classified as aminoglycoside sulfate salt .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)OP(=O)(O)O</smiles> is a 2'-deoxyadenosine phosphate having a monophosphate group located at the 3'-position. It is a 2'-deoxyadenosine phosphate and a purine 2'-deoxyribonucleoside 3'-monophosphate.


The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl</smiles> <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)[O-])=O)Cl</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O</smiles> is a quaternary ammonium ion resulting from the protonation of the amino group of aclacinomycin T. The major species at pH 7.3. It is a conjugate acid of an aclacinomycin T and an aclacinomycin T zwitterion.


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


The molecule <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CC=C(C=C2)O)=O</smiles> <smiles>C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CC=C(C=C2)O)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as cyclo(L-arginyl-tyrosyl)(+1)  .


The molecule <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)CO)=O</smiles> <smiles>C1(C2=C(OC(=C1O)/C=C/C=C/CCCCC)C(N(C2=O)C)CO)=O</smiles> is A member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite .  It is also related to or classified as primary alcohol  . It is also related to or classified as enol  . It is also related to or classified as pyranopyrrole , cyclic ketone , gamma-lactam .


The molecule <smiles>C(C(F)(F)F)(C(F)(F)F)(F)F</smiles> is a fluorocarbon that is propane in which all of the hydrogens have been replaced by fluorines. It is a fluorocarbon and a fluoroalkane. It derives from a hydride of a propane.


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


The molecule <smiles>COc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(OC)c(O)c(OC)c1</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2. It has the role of plant metabolite . It is also related to or classified as 5-hydroxyanthocyanidin  .


The molecule <smiles>C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil. Early intermediate in bacterial riboflavin synthesis. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a hydroxypyrimidine and an aminouracil. It derives from a ribitol.


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O</smiles> is an unsaturated fatty acid, a carbocyclic fatty acid and an oxo carboxylic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoate.


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


The molecule <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> <smiles>NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O</smiles> is A kanamycin that is kanamycin B bearing an N-(2S)-4-amino-2-hydroxybutyryl group on the aminocyclitol ring. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antibacterial drug . It has the role of protein synthesis inhibitor . Its functional parent is kanamycin B . It is also related to or classified as kanamycins , aminoglycoside .


The molecule <smiles>COC1=CC2=C(C=C1)N(C=C2CC(=O)O)C(=O)C3=CC=C(C=C3)Cl</smiles> is indole-3-acetic acid substituted on nitrogen with a 4-chlorobenzoyl group and at C-5 by a methoxy group. It is a member of indole-3-acetic acids, a N-acylindole and a member of monochlorobenzenes.


The molecule <smiles>[Cl-].CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC</smiles> <smiles>[Cl-].CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC</smiles> is the monohydrochloride salt of remifentanil. It has the role of opioid analgesic . It has the role of sedative . It has the role of intravenous anaesthetic . It has the role of mu-opioid receptor agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)NC</smiles> is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-D-glucose(1-).


The molecule <smiles>O=C1OC(=O)CC(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C(=O)OC</smiles> <smiles>O=C1OC(=O)CC(=C1CCCCCCCCCCCCCCC=2C(=O)OC(C2C)=O)C(=O)OC</smiles> is Skeletocutin C. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C[C@@H]1O)[H])C</smiles> <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(=CC3)C[C@@H](O)CC4)C)(CC2)[H])[H])(C[C@@H]1O)[H])C</smiles> is 5-Androstene-3beta,16beta,17alpha-triol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C(O)=O)C(O)=O</smiles> is gibberellin A17. It is a conjugate acid of gibberellin A17(3-) . It is also related to or classified as C20-gibberellin , tricarboxylic acid .


The molecule <smiles>C(=C/C=C/CCCCC)\C=C\C(=C\1/C(C(N(C1=O)C)CO)=O)\O</smiles> <smiles>C(=C/C=C/CCCCC)\C=C\C(=C\1/C(C(N(C1=O)C)CO)=O)\O</smiles> is A member of the class of pyrrolidin-2-ones with formula C18H25NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>C[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC</smiles> is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Ala by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor and an EC 3.4.21.64 (peptidase K) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.


The molecule <smiles>[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]</smiles> is an iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio. It contains a diphosphate(4-).


The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is a conjugate base of a 3'-L-prolyl-AMP.


The molecule <smiles>C=1C(=CC=CN1)C(=O)OCCN(CC)CC.C(CC(O)=O)(CC(O)=O)(C(O)=O)O</smiles> <smiles>C=1C(=CC=CN1)C(=O)OCCN(CC)CC.C(CC(O)=O)(CC(O)=O)(C(O)=O)O</smiles> is Nicametate citrate. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl</smiles> <smiles>COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl</smiles> is an aminoquinoline that is 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline bearing additional cyano and methoxy substituents at positions 3 and 6 respectively. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as dichlorobenzene  .  It is also related to or classified as aminoquinoline  . It is also related to or classified as aromatic ether , N-methylpiperazine , tertiary amino compound .


The molecule <smiles>O=C1N([C@H](C(=O)O[C@H]([C@@H]([C@H](O)[C@H](C=C([C@H]([C@@H](C=C1)C)O)C)C)C)C)CC2=CC=CC=C2)C</smiles> <smiles>O=C1N([C@H](C(=O)O[C@H]([C@@H]([C@H](O)[C@H](C=C([C@H]([C@@H](C=C1)C)O)C)C)C)C)CC2=CC=CC=C2)C</smiles> is Torrubiellutin A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(CC4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO</smiles> <smiles>[C@]123[C@]([H])([C@@]4(C)[C@@](C5=C(CC4)OC=C5)(CC1)[H])CC[C@H](C2)[C@@](C3)(O)CO</smiles> is an organic heteropentacyclic compound and furan diterpenoid with formula C20H28O3 obtained from the unsaponifiable fraction of coffee oil (a lipid fraction obtained from coffee beans by organic solvent extraction). It has the role of antioxidant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as furans , organic heteropentacyclic compound .


The molecule <smiles>OC(C(O)CC=CCC=CCCCCC)CC=CCCCC(O)=O</smiles> <smiles>OC(C(O)CC=CCC=CCCCCC)CC=CCCCC(O)=O</smiles> is (+/-)8(9)-dihet. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


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


The molecule <smiles>CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)O)C</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, an organic heterotetracyclic compound, an oxaspiro compound and a pyridine alkaloid.


The molecule <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(C(=O)[O-])CCC1)[H])(C)C(=O)[O-]</smiles> <smiles>[C@@]1([C@@]2([C@@]([C@@]3(CC[C@@]4(C[C@@]3([C@H]2C(=O)[O-])CC4=C)O)[H])(C(=O)[O-])CCC1)[H])(C)C(=O)[O-]</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of gibberellin A17. It is also related to or classified as tricarboxylic acid trianion , gibberellin carboxylic acid anion .


The molecule <smiles>COC1=CC2=C(C=C1)N3[C@@H]4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4[C@H](CC3=O)OCC=C7C6</smiles> is a monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 2 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a strychnine.


The molecule <smiles>[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC</smiles> <smiles>[H]C(=CC([H])=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)C=C([H])c1ccc(cc1)N(CCCC)CCCC</smiles> is A pyridinium cation with a 3-(triethylammonio)propyl substituent at the 1-position and a 6-[4-(dibutylamino)phenyl]hexa-1,3,5-trien-1-yl substituent at the 4-position. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as pyridinium ion .


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


The molecule <smiles>C(=C/C=C/CCCCC)\C=C\C(=C\1/C(C(NC1=O)CO)=O)\O</smiles> <smiles>C(=C/C=C/CCCCC)\C=C\C(=C\1/C(C(NC1=O)CO)=O)\O</smiles> is A member of the class of pyrrolidin-2-ones with formula  C17H23NO4, originally isolated from Aspergillus niger. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>C[C@H]1C[C@H]2[C@H](C2(C)C)C=C1</smiles> is a monoterpene that is bicyclo[4.1.0]hept-2-ene substituted by methyl groups at positions 4, 7 and 7 respectively (the 1R,4S,6S-stereoisomer). It has a role as a metabolite. It derives from a hydride of a carane.


The molecule <smiles>CC(C#N)C(=O)C</smiles> is a methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has a role as a metabolite. It is a methyl ketone and a nitrile. It derives from a butan-2-one.


The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is the D-enantiomer of altronic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of D-altronate . It is also related to or classified as altronic acid .


The molecule <smiles>OC(=O)\C=C/C(=C\C(O)=O)C(O)=O</smiles> <smiles>OC(=O)\C=C/C(=C\C(O)=O)C(O)=O</smiles> is the 3-carboxy derivative of cis,cis-muconic acid. It is a conjugate acid of 3-carboxy-cis,cis-muconate(3-) . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>CCC1=CC=CC(=C1NC(=O)CCl)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2-ethyl-6-methylaniline. It is an aromatic amide and an organochlorine compound. It derives from a chloroacetic acid.


The molecule <smiles>Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1</smiles> <smiles>Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1</smiles> is conjugate acid of (RS)-norcoclaurine. It is a conjugate acid of (RS)-norcoclaurine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O</smiles> <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C=O)C(O)=O</smiles> is A C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has the role of plant metabolite . It is a conjugate acid of gibberellin A24(2-) . It is also related to or classified as aldehyde  . It is also related to or classified as C20-gibberellin , dicarboxylic acid .


The molecule <smiles>CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O</smiles> <smiles>CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O</smiles> is A pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has the role of non-steroidal anti-inflammatory drug . It has the role of anti-ulcer drug . It has the role of anti-allergic agent . It is also related to or classified as monocarboxylic acid , pyridochromene .


The molecule <smiles>[H]C(C(C)(O)C)=O</smiles> <smiles>[H]C(C(C)(O)C)=O</smiles> is A hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2. It has the role of bacterial xenobiotic metabolite . Its functional parent is isobutyraldehyde .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as hydroxyaldehyde  . It is also related to or classified as propanals .


The molecule <smiles>[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](OC(O)[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(=O)C</smiles> <smiles>[C@@]1(O[C@]([C@@H]([C@H](C1)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](OC(O)[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)NC(=O)C</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactosaminyl and 5-acetyl-alpha-neuraminyl residues linked respectively (1->4) and (2->3) to D-galactose. It has the role of epitope . It is also related to or classified as amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate (sn-phosphatidic acid) in which the acyl groups at positions 1 and 2 are specified as decanoyl and stearoyl respectively. It is a phosphatidic acid, a decanoate ester, an octadecanoate ester and a 1,2-diacyl-sn-glycerol 3-phosphate.


The molecule <smiles>COc1nc(N)nc2nc[nH]c12</smiles> <smiles>COc1nc(N)nc2nc[nH]c12</smiles> is A methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA. It has the role of mutagen . It is also related to or classified as methylguanine .


The molecule <smiles>[NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is A D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group.  It is also related to or classified as D-alpha-amino acid anion  . It is also related to or classified as dicarboxylic acid anion .


The molecule <smiles>CCCCCCCC/C=C\\C=C\\CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E,5Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (3E,5Z)-tetradecadienoic acid. It is a conjugate acid of a (3E,5Z)-tetradecadienoyl-CoA(4-).


The molecule <smiles>CC1=NCCC2=C1NC3=C2C=CC(=C3)O</smiles> is a harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an algal metabolite. It derives from a hydride of a harman.


The molecule <smiles>CC1(C)C2CC1C(=C)C(=O)C2</smiles> <smiles>CC1(C)C2CC1C(=C)C(=O)C2</smiles> is A bridged compound resulting from rearrangement of carvone. It has the role of mouse metabolite . It is also related to or classified as carvones , bridged compound .