The molecule <smiles>C(CCCCCCCCCC(O)C(C(OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> <smiles>C(CCCCCCCCCC(O)C(C(OC[C@H]1OC([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCCCCCCC(OC(CCCCCCCCCCCCCCCCCC)C)=O</smiles> is A mycolate ester formed by esterification of (21E)-3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21-enoic acid with the 6-OH of D-glucose; produced by Mycobacterium phlei. It is also related to or classified as monosaccharide derivative , mycolate ester .


The molecule <smiles>CC(C)C[C@H]1C(=O)N2[C@@H](CC[C@H]2O)C(=O)N1</smiles> is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a pyrrolopyrazine and a dipeptide.


The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4OC</smiles> <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C=C(OC)C=C4OC</smiles> is Isokanugin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=CC2=C1N3C(=C(N=C3C2=O)C#N)N</smiles> <smiles>C1=CC=CC2=C1N3C(=C(N=C3C2=O)C#N)N</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, and 9 by cyano, amino, and oxo groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as primary amino compound , imidazoindole .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O</smiles> is the (13S)-stereoisomer of HOTrE. It has a role as a mouse metabolite. It is a conjugate acid of a 13(S)-HOTrE(1-).


The molecule <smiles>CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21</smiles> <smiles>CN1CC[C@]2(C)[C@H]1N(C)c1ccc(O)cc21</smiles> is A pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has the role of opioid analgesic . It has the role of human xenobiotic metabolite . It is also related to or classified as phenols  . It is also related to or classified as pyrroloindole .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CN)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)CN)[C@H]3O</smiles> is A glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . It has the role of bacterial metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , glycinyl ester .


The molecule <smiles>C1=CC(=CC2=C1N3C(=C(N=C3C2=O)C#N)N)N4CCN(CC4)C</smiles> <smiles>C1=CC(=CC2=C1N3C(=C(N=C3C2=O)C#N)N)N4CCN(CC4)C</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, 7, and 9 by cyano, amino, 4-methylpiperazin-1-yl, and oxo groups, respectively. It is also related to or classified as nitrile  . It is also related to or classified as N-arylpiperazine , N-methylpiperazine , primary amino compound , imidazoindole .


The molecule <smiles>CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC</smiles> <smiles>CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC</smiles> is phosphamidon. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is N,N-diethyl-3-hydroxybut-2-enamide . It is also related to or classified as organochlorine insecticide , organophosphate insecticide , trialkyl phosphate , organophosphate nematicide .


The molecule <smiles>C(C(CO)OP(=O)(O)O)O</smiles> is a glycerol monophosphate having the phosphate group at the 2-position. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a glycerol 2-phosphate(2-).


The molecule <smiles>COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O</smiles> is an organic thiophosphate, an organothiophosphate insecticide and a member of phthalimides. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-(hydroxymethyl)phthalimide.


The molecule <smiles>C1[C@]2([C@@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@]2([C@@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)O)(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> is lumisterol 3. It is also related to or classified as Delta(5),Delta(7)-sterol  . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCSC)N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CCSC)N)=O)[C@H]3O</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-methionine derivative .


The molecule <smiles>ClC=1C(=C(C(=C(C1)Cl)Cl)[O-])O</smiles> <smiles>ClC=1C(=C(C(=C(C1)Cl)Cl)[O-])O</smiles> is A phenolate anion resulting from the deprotonation is of the hydroxy group at position 4 of 3,4,6-trichlorocatechol. The major microspecies at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)O)C(CCO)CO)O)O)O</smiles> is a polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has a role as an Aspergillus metabolite. It is a polyphenol and a tetrahydroxyanthraquinone.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4C=CC=CC4)N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4C=CC=CC4)N)=O)[C@H]3O</smiles> is an L-phenylalanine derivative that is the ester obtained by formal condensation of the carboxy group of L-phenylalanine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-phenylalanine derivative .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)[O-])O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H](C=C(O3)C(=O)[O-])O)O)O)O)O)O)O[C@@H]4[C@H](C(O[C@@H]([C@H]4O)CO)O)O</smiles> is A carbohydrate acid anion that results from the deprotonation of the carboxylic acid group of beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp. The major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from an ursodeoxycholic acid. It is a conjugate acid of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate.


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


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)O)O</smiles> is a polyunsaturated hydroxy fatty acid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid bearing a single hydroxy substituent at the 13R-position. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13R,14E,16Z,19Z)-13-hydroxydocosapentaenoate.


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@H](C(O[C@@H]([C@H]3O)CO)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@@H]3[C@H](C(O[C@@H]([C@H]3O)CO)O)O</smiles> is A trisaccharide consisting of beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and D-glucopyranosyl residues connected in sequence by (1->4) and (1->3) links, respectively. It is also related to or classified as trisaccharide .


The molecule <smiles>CC(=O)c1ccc(O)cc1O</smiles> <smiles>CC(=O)c1ccc(O)cc1O</smiles> is A dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has the role of plant metabolite . It is also related to or classified as dihydroxyacetophenone , resorcinols .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C</smiles> is an acylcholine obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of choline. It derives from a hexadecanoic acid.


The molecule <smiles>C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO)O</smiles> <smiles>C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC(O)=O)OO)O</smiles> is A 5-hydroperoxy-15-HETE stereoisomer that has 5S,15S configuration. It is a conjugate acid of (5S,15S)-5-hydroperoxy-15-HETE(1-) . It is also related to or classified as 5-hydroperoxy-15-HETE  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C(\C=C\C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C(\C=C\C3=C(C)CC[C@H](O)C3)=CCC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A hydroxy seco-steroid that results from the photoisomerization of previtamin D3. It has the role of human metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as seco-cholestane , hydroxy seco-steroid .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@@H](C3)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@@H](C3)C</smiles> is Ulosporin C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O</smiles> is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.


The molecule <smiles>OC(=O)C(NC)CC(C)C</smiles> <smiles>OC(=O)C(NC)CC(C)C</smiles> is A leucine derivative obtained by replacement of one of the amino hydrogens of leucine by a methyl group. It is also related to or classified as amino acid , leucine derivative , secondary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COP(=O)(O)O)O)O</smiles> is a disaccharide phosphate that is diacetylchitobiose substituted at position 6' by a phospho group. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a diacetylchitobiose-6'-phosphate(2-).


The molecule <smiles>CC1=C(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O</smiles> is a pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a cyclic terpene ketone, an enol and an aliphatic aldehyde. It derives from a hydride of a friedelane.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(O)=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Pyranocyanin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O[C@H]([C@H](O)[C@H](O)COP(O)(=O)O)[C@@H](O)[C@H](O)C(=O)CO</smiles> <smiles>O[C@H]([C@H](O)[C@H](O)COP(O)(=O)O)[C@@H](O)[C@H](O)C(=O)CO</smiles> is A ketooctose derivative that is D-glycero-D-altro-octulose carrying a single phosphate substituent at position 8. It has the role of mouse metabolite . It is also related to or classified as ketose phosphate , ketooctose derivative .


The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]</smiles> is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene.


The molecule <smiles>C(CCNCC(=O)N)CC(C(=O)O)N</smiles> is a lysine derivative in which the N(epsilon) of the amino acid carries a carbamoylmethyl group. It is a lysine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>C([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O</smiles> is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a D-xylulosonic acid.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CC</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(OC)C4)CC</smiles> is 6-Hydroxyluteolin 6,7-dimethyl ether 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC(=C1O)O)C=CC(O2)=O</smiles> <smiles>C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC(=C1O)O)C=CC(O2)=O</smiles> is A member of the class of hydroxycoumarins that is esculetin in which the ring hydrogen at position 8 has been replaced by a geranyl group. Its functional parent is esculetin . It is also related to or classified as monoterpenoid , hydroxycoumarin .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA.


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> is 11-(perfluorohexyl)undecyl dimorpholinophosphinate. It has the role of nonionic surfactant . It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , phosphinamidate .


The molecule <smiles>O=C(NCCCNCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>O=C(NCCCNCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is Termitomycamide D. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O</smiles> is a nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from Caragana chamlague Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7). It has a role as an anti-inflammatory agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a polyphenol, a macrocycle and a member of 1-benzofurans. It derives from a resveratrol.


The molecule <smiles>C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC=C1O)C=CC(O2)=O</smiles> <smiles>C1(C/C=C(/CCC=C(C)C)\C)=C2C(=CC=C1O)C=CC(O2)=O</smiles> is A member of the class of hydroxycoumarins that is umbelliferone in which the ring hydrogen at position 8 has been replaced by a geranyl group. It has the role of plant metabolite . Its functional parent is umbelliferone . It is also related to or classified as monoterpenoid , hydroxycoumarin .


The molecule <smiles>FC(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> <smiles>FC(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is A haloalkane that is perfluorooctane in which a fluorine attached to one of the terminal carbons has been replaced by a bromine. It has the role of radioopaque medium . It has the role of blood substitute .   It is also related to or classified as organobromine compound  . It is also related to or classified as perfluorinated compound , haloalkane .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a cobinamide.


The molecule <smiles>FC(F)(F)F</smiles> <smiles>FC(F)(F)F</smiles> is tetrafluoromethane. It has the role of refrigerant . It is also related to or classified as fluorocarbon  . It is also related to or classified as fluoromethanes .


The molecule <smiles>C(CCC)CC(/C=C/C=C\C\C=C/C=C/C(CCCC(O)=O)OO)O</smiles> <smiles>C(CCC)CC(/C=C/C=C\C\C=C/C=C/C(CCCC(O)=O)OO)O</smiles> is an icosanoid that is (6E,8Z,11Z,13E)-icosa-6,8,11,13-tetraenoic acid substituted at positions 5 and 15 by hydroperoxy and hydroxy groups respectively. It has the role of human metabolite . It is a conjugate acid of 5-hydroperoxy-15-HETE(1-) . It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoic acid .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](OC([C@@H]4CCC[NH2+]4)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](OC([C@@H]4CCC[NH2+]4)=O)[C@H]3O</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 also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=1(C(=C(C=2C(=CC=CC2C1O)C)O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C</smiles> <smiles>C=1(C(=C(C=2C(=CC=CC2C1O)C)O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C</smiles> is A polyprenylhydroquinone that is menaquinol-6 in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group. It has the role of bacterial metabolite .  It is also related to or classified as naphthohydroquinone  . It is also related to or classified as polyprenylhydroquinone .


The molecule <smiles>CCCSO</smiles> is an S-alkylsulfenic acid that is sulfenic acid in which the thiol hydrogen is replaced by a propyl group. It has a role as a plant metabolite. It derives from a hydride of a propane.


The molecule <smiles>COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O</smiles> <smiles>COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O</smiles> is conjugate acid of (RS)-coclaurine. It is a conjugate acid of (RS)-coclaurine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C1(=C(C(C=2C(=CC=CC2C1=O)C)=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C</smiles> <smiles>C1(=C(C(C=2C(=CC=CC2C1=O)C)=O)C)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C</smiles> is A menaquinone whose side-chain contains six isoprene units in an all-trans-configuration and in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group.. It has the role of bacterial metabolite . It is also related to or classified as 8-methylmenaquinone , menaquinones .


The molecule <smiles>O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1</smiles> <smiles>O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@@H](O2)OC(=O)c1cc(O)c(O)c(O)c1</smiles> is an ellagitannin with a hexahydroxydiphenoyl group bridging over the 3-O and 6-O of the glucose core. It has the role of antioxidant . It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of non-steroidal anti-inflammatory drug . It has the role of antihypertensive agent . It is also related to or classified as ellagitannin , gallate ester .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)O</smiles> is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has a role as a mouse metabolite. It is a N-acyl-L-amino acid and a L-threonine derivative. It derives from an oleic acid.


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)ccc(Cl)c1[C@H]2O</smiles> is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has the role of geroprotector . It has the role of aquaretic . It has the role of antibacterial drug . It is also related to or classified as tetracyclines .


The molecule <smiles>S=c1sc2nc3ccccc3nc2s1</smiles> <smiles>S=c1sc2nc3ccccc3nc2s1</smiles> is thioquinox. It is also related to or classified as quinoxaline antifungal agent , quinoxaline acaricide , dithioloquinoxaline .


The molecule <smiles>OC(=O)C(CCCCCC/C=C\CCCCCCCC)C(C(O)=O)=C</smiles> <smiles>OC(=O)C(CCCCCC/C=C\CCCCCCCC)C(C(O)=O)=C</smiles> is Ceriporic acid C. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H]4CCCN4)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H]4CCCN4)=O)[C@H]3O</smiles> is an L-proline derivative that is the ester obtained by formal condensation of the carboxy group of L-proline with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 3'-L-prolyl-AMP(1-) .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-proline derivative .


The molecule <smiles>C12=CC(=CC=C1C=CC(O2)=O)OC/C=C(/CCC=C(C)C)\C</smiles> <smiles>C12=CC(=CC=C1C=CC(O2)=O)OC/C=C(/CCC=C(C)C)\C</smiles> is A member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a geranyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of dopaminergic agent . It has the role of gamma-secretase modulator . It has the role of matrix metalloproteinase inhibitor . It has the role of gastrointestinal drug . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of apoptosis inducer . It has the role of PPARalpha agonist . It has the role of vulnerary . It has the role of plant metabolite . It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor . Its functional parent is umbelliferone . It is also related to or classified as coumarins , monoterpenoid .


The molecule <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O</smiles> <smiles>CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O</smiles> is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CP(=O)(CCC(=O)C(=O)[O-])O</smiles> is the carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. It derives from a butyrate. It is a conjugate base of a 4-(hydroxymethylphosphinyl)-2-oxobutyric acid.


The molecule <smiles>Clc1ccc(Cl)cc1</smiles> <smiles>Clc1ccc(Cl)cc1</smiles> is A dichlorobenzene carrying chloro groups at positions 1 and 4. It has the role of insecticide . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)C</smiles> is Kaempferide 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H](N)CO)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@@H](N)CO)=O)[C@H]3O</smiles> is an L-serine derivative that is the ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-serine derivative .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of UTP; major species present at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(CC)C</smiles> <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(CC)C</smiles> is A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl. It is also related to or classified as 2-acyl-4,6-diprenylphloroglucinol  .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]</smiles> is a flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,4'-bissulfate.


The molecule <smiles>C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O</smiles> is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.


The molecule <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(C)C</smiles> <smiles>OC1=C(C(O)=C(C(O)=C1CC=C(C)C)CC=C(C)C)C(=O)C(C)C</smiles> is A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutyryl. It has the role of insecticide . It has the role of agrochemical . It is also related to or classified as 2-acyl-4,6-diprenylphloroglucinol  .


The molecule <smiles>C[C@H](CCC(C(C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> <smiles>C=1(C(C(C(C(C(CC)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as beta-bitter acid(1-)  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxyisobutanoyl-CoA; major species at pH 7.3 It is a conjugate base of a 2-hydroxyisobutanoyl-CoA.


The molecule <smiles>C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO)O</smiles> <smiles>C(CCC)C[C@@H](\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO)O</smiles> is 5-hydroperoxy-15-HETE(1-) that has 5S,15S configuration. The conjugate base of (5S,15S)-5-hydroperoxy-15-HETE. The major species at pH 7.3. It is also related to or classified as 5-hydroperoxy-15-HETE(1-)  .


The molecule <smiles>O=S=O</smiles> <smiles>O=S=O</smiles> is sulfur dioxide. It has the role of Escherichia coli metabolite . It has the role of food bleaching agent . It has the role of refrigerant . It is also related to or classified as sulfur oxide .


The molecule <smiles>C(CO)[C@@H](C(=O)O)N</smiles> is the L-enantiomer of homoserine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an enantiomer of a D-homoserine. It is a tautomer of a L-homoserine zwitterion.


The molecule <smiles>c1ccc2ocnc2c1</smiles> <smiles>c1ccc2ocnc2c1</smiles> is A benzoxazole in which the benzene ring is fused to a 1,3-oxazole ring across positions 4 and 5. It is also related to or classified as mancude organic heterobicyclic parent , 1,3-benzoxazoles .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).


The molecule <smiles>O(CCCC)C(=O)[C@@H](N)CCC(O)=O</smiles> <smiles>O(CCCC)C(=O)[C@@H](N)CCC(O)=O</smiles> is L-Glutamic acid n-butyl ester. It is also related to or classified as glutamic acid derivative .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta.


The molecule <smiles>O=C(OC(=O)c1ccccc1)c1ccccc1</smiles> <smiles>O=C(OC(=O)c1ccccc1)c1ccccc1</smiles> is benzoic anhydride. Its functional parent is benzoic acid . It is also related to or classified as acyclic carboxylic anhydride .


The molecule <smiles>CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a chromoxane cyanin R(3-).


The molecule <smiles>C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> <smiles>C=1(C(C(C(C(C(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid(1-) that is the conjugate base of colupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as beta-bitter acid(1-)  .


The molecule <smiles>CC(=O)O[C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4C(=C3)C=CC(=O)OC4(C)C)C)C)[C@H]5C6CC(C6)C(=O)O5</smiles> is a tetracyclic triterpenoid isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a lactone and an acetate ester.


The molecule <smiles>O(C=1C=2N(C3=C(C(=O)C2C(O)=CC1OC)C=CC=C3O)C)C</smiles> <smiles>O(C=1C=2N(C3=C(C(=O)C2C(O)=CC1OC)C=CC=C3O)C)C</smiles> is Citrusinine I. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO</smiles> is a dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has a role as a plant metabolite. It is an enantiomer of a (+)-dehydrodiconiferyl alcohol.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)[C@H](O)C)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)[C@H](O)C)[C@H]3O</smiles> is an L-threonine derivative that is the ester obtained by formal condensation of the carboxy group of L-threonine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-threonine derivative .


The molecule <smiles>[C@@]123N(/C(=C/C=4N=CNC4)/C(N1)=O)C(C(O)=C[C@@]2(C=5C=CC=CC5N3O)C(C=C)(C)C)=O</smiles> <smiles>[C@@]123N(/C(=C/C=4N=CNC4)/C(N1)=O)C(C(O)=C[C@@]2(C=5C=CC=CC5N3O)C(C=C)(C)C)=O</smiles> is an indole alkaloid with a tetracyclic skeleton that is isolated from Penicillium chrysogenum. It has the role of mycotoxin . It has the role of antibacterial agent .  It is also related to or classified as lactam  . It is also related to or classified as enol  . It is also related to or classified as imidazoles , organic heterotetracyclic compound , indole alkaloid , olefinic compound .


The molecule <smiles>C1=CC(C(C(=C1)C(=O)O)N)O</smiles> is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is an amino acid and an amino alcohol. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion.


The molecule <smiles>OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\CCCCC</smiles> <smiles>OC(=O)CCC/C=C\CCCCCC/C=C\C/C=C\CCCCC</smiles> is Eranthic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycero-3-phosphate(2-) in which the acyl group is specified as caproyl (hexanoyl). It derives from a hexanoate. It is a conjugate base of a 1-hexanoyl-sn-glycero-3-phosphate.


The molecule <smiles>O=C(CCCC(O)=O)/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H]</smiles> <smiles>O=C(CCCC(O)=O)/C(=C/C(=C(\C/C(=C(\C/C(=C(\CCCCC)/[2H])/[2H])/[2H])/[2H])/[2H])/[2H])/[2H]</smiles> is 5-Oxo-ETE-d7. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as deuterated fatty acid .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]</smiles> is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has a role as a histological dye, an antiseptic drug, an antibacterial agent, an antifungal agent and an anthelminthic drug. It contains a crystal violet cation.


The molecule <smiles>C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C([O-])=O)C(O)=C2C(=O)O1</smiles> <smiles>C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C([O-])=O)C(O)=C2C(=O)O1</smiles> is A monocarboxylic acid anion that is conjugate base of ochratoxin A, arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1(O)=C(CC=C(C)C)C(=C(C(O)=C1CC=C(C)C)C(=O)CC(C)C)O</smiles> <smiles>C1(O)=C(CC=C(C)C)C(=C(C(O)=C1CC=C(C)C)C(=O)CC(C)C)O</smiles> is A 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It has the role of plant metabolite . It is also related to or classified as 2-acyl-4,6-diprenylphloroglucinol  .


The molecule <smiles>C(=O)(C(=O)O)N</smiles> is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.


The molecule <smiles>O=C1NC(=O)c2ccccc12</smiles> <smiles>O=C1NC(=O)c2ccccc12</smiles> is A  dicarboximide that is 2,3-dihydro-1H-isoindole substituted by oxo groups at positions 1 and 3. It is also related to or classified as phthalimides  .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UTP arising from deprotonation of three of the OH groups from the triphosphate moiety. It is also related to or classified as ribonucleoside triphosphate oxoanion .


The molecule <smiles>C(CCC)CC(/C=C/C=C\C/C=C\C=C\C(CCCC([O-])=O)OO)O</smiles> <smiles>C(CCC)CC(/C=C/C=C\C/C=C\C=C\C(CCCC([O-])=O)OO)O</smiles> is an icosanoid anion that is the conjugate base of 5-hydroperoxy-15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroperoxy(hydroxy)icosatetraenoate .


The molecule <smiles>C=1([NH+]=C(NC1)S)C[C@@H](C(=O)[O-])[N+](C)(C)C</smiles> <smiles>C=1([NH+]=C(NC1)S)C[C@@H](C(=O)[O-])[N+](C)(C)C</smiles> is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of ergothioneine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>[H+].COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O</smiles> is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC=4C=CC(=CC4)O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC=4C=CC(=CC4)O)[C@H]3O</smiles> is an L-tyrosyl ester obtained by formal condensation of the carboxy group of L-tyrosine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as L-tyrosyl ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>C=1(C(C(C(C(CC(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> <smiles>C=1(C(C(C(C(CC(C)C)=O)=C(C1CC=C(C)C)[O-])=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid(1-) that is the conjugate base of lupulone, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as beta-bitter acid(1-)  .


The molecule <smiles>[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>[H]C(=C([H])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is bis(perfluorobutyl)ethene. It has the role of blood substitute . It is also related to or classified as fluorohydrocarbon .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (5Z,8Z,11Z,14Z17Z)-eicosapentaenoic acid. It has a role as a PPARgamma agonist. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:5. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.


The molecule <smiles>C1=COC(=C1)CNC2=NC=NC3=C2NC=N3</smiles> is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It is a member of furans and a member of 6-aminopurines.


The molecule <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(C)C</smiles> <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(C)C</smiles> is A 2-acyl-4-prenylphloroglucinol in which the acyl group is specified as isobutyryl. It is also related to or classified as 2-acyl-4-prenylphloroglucinol  . It is also related to or classified as benzenetriol .


The molecule <smiles>C1=CC=C(C=C1)CBr</smiles> is a member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has a role as a lachrymator.


The molecule <smiles>O=CCC=O</smiles> <smiles>O=CCC=O</smiles> is A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. It has the role of biomarker . It is also related to or classified as dialdehyde .


The molecule <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)CC(C)C</smiles> <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)CC(C)C</smiles> is A 2-acyl-4-prenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It is also related to or classified as 2-acyl-4-prenylphloroglucinol  . It is also related to or classified as benzenetriol .


The molecule <smiles>C[C@H](/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,22-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-).


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC4=CNC5=C4C=CC=C5)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC4=CNC5=C4C=CC=C5)[C@H]3O</smiles> is an L-tryptophan derivative that is the ester obtained by formal condensation of the carboxy group of L-tryptophan with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-tryptophan derivative .


The molecule <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(CC)C</smiles> <smiles>OC1=C(C(O)=C(C(O)=C1)CC=C(C)C)C(=O)C(CC)C</smiles> is A  2-acyl-4-prenylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl. It is also related to or classified as 2-acyl-4-prenylphloroglucinol  .


The molecule <smiles>C(CC(C(C(=O)O)N)O)CN</smiles> is a hydroxy-amino acid that is lysine substituted by a hydroxy group at position 3. It is a hydroxy-amino acid, a lysine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>O1C(=O)C(CCCCCCCCCCCCCCCCC/C=C(/C(CC(O)=O)C(O)=O)\C(O)=O)=C(C1=O)C</smiles> <smiles>O1C(=O)C(CCCCCCCCCCCCCCCCC/C=C(/C(CC(O)=O)C(O)=O)\C(O)=O)=C(C1=O)C</smiles> is Skeletocutin P. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@@]12[C@H](OC(=O)CC[NH+](C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> <smiles>[H][C@@]12[C@H](OC(=O)CC[NH+](C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is A tertiary ammonium ion that is the conjugate acid of colforsin daropate, resulting from the protonation of the tertiary amine group. Major species at pH 7.3. It is a conjugate acid of colforsin daropate . It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>[S+]1(C(CC1)C(O)=O)C</smiles> <smiles>[S+]1(C(CC1)C(O)=O)C</smiles> is 2-Carboxy-1-methylthietanium. It is also related to or classified as saturated organic heteromonocyclic parent , organosulfur heterocyclic compound .


The molecule <smiles>OCn1c2ccc(Cl)cc2oc1=O</smiles> <smiles>OCn1c2ccc(Cl)cc2oc1=O</smiles> is 6-chloro-3-(hydroxymethyl)benzoxazolin-2-one.  It is also related to or classified as organochlorine compound  . It is also related to or classified as carbamate ester , 1,3-benzoxazoles .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC[NH3+])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA.


The molecule <smiles>O[C@]12[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(C[C@H]1O)[H])[H])([C@H](O)C[C@H](O)C2)C</smiles> <smiles>O[C@]12[C@@]([C@@]3([C@]([C@]4([C@](CC3)(C(=O)CC4)C)[H])(C[C@H]1O)[H])[H])([C@H](O)C[C@H](O)C2)C</smiles> is 1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively. It has a role as a plant metabolite. It is a member of chalcones and a benzenetriol. It derives from a trans-chalcone.


The molecule <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)C(CC)C</smiles> <smiles>OC1=C(C(O)=CC(O)=C1)C(=O)C(CC)C</smiles> is A 2-acylphloroglucinol in which the acyl group is specified as 2-methylbutanoyl. It is also related to or classified as 2-acylphloroglucinol  .


The molecule <smiles>CC1=CC(=O)CC([C@@]1(/C=C/C(=C/C(=O)[O-])/C)O)(C)C</smiles> is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is a conjugate base of a (R)-2-trans-abscisic acid. It is an enantiomer of a (S)-2-trans-abscisate.


The molecule <smiles>O(C(=O)N1C(N(C(=O)C1CC(C)C)C)C(C)(C)C)C(C)(C)C</smiles> <smiles>O(C(=O)N1C(N(C(=O)C1CC(C)C)C)C(C)(C)C)C(C)(C)C</smiles> is Imidazolidine-1-carboxylic acid, 2-t-butyl-5-isobutyl-3-methyl-4-oxo-, t-butyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> <smiles>[H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is A labdane diterpenoid isolated from the Indian Coleus plant. It has the role of antihypertensive agent . It has the role of platelet aggregation inhibitor . It has the role of anti-HIV agent . It has the role of plant metabolite . It has the role of protein kinase A agonist . It has the role of adenylate cyclase agonist . It is also related to or classified as tertiary alpha-hydroxy ketone  .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , triol , labdane diterpenoid , cyclic ketone .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H]([C@H](CC)C)N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H]([C@H](CC)C)N)=O)[C@H]3O</smiles> is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-isoleucine derivative .


The molecule <smiles>C1=CC=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O</smiles> <smiles>C1=CC=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is also related to or classified as nitrile  . It is also related to or classified as aminoimidazole , benzoic acids , primary amino compound .


The molecule <smiles>CCCCCC/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z)-dec-3-en-1-yl hydrogen sulfate.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=CC=C3)C=C(O)C=C2)C(O)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(=O)CCC3=CC=CC=C3)C=C(O)C=C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-[4-hydroxy-2-(3-phenylpropanoyl)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>COc1cc(C=CC(O)=O)cc(OC)c1O</smiles> <smiles>COc1cc(C=CC(O)=O)cc(OC)c1O</smiles> is A monohydroxycinnamic acid that is cinnamic acid in which the phenyl hydrogens at positions 3, 4, and 5 are replaced by methoxy, hydroxy, and methoxy groups, respectively.   It is also related to or classified as phenols  . It is also related to or classified as monohydroxycinnamic acid , phenylpropanoid , dimethoxybenzene , methoxycinnamic acid .


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is the pyranose form of D-mannose 6-phosphate. It is a conjugate acid of D-mannopyranose 6-phosphate(2-) .  It is also related to or classified as D-hexopyranose 6-phosphate  . It is also related to or classified as D-mannose 6-phosphate .


The molecule <smiles>C1=CC(=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O)N3CCN(CC3)C</smiles> <smiles>C1=CC(=CC(=C1N2C(=C(N=C2)C#N)N)C(=O)O)N3CCN(CC3)C</smiles> is A member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by  a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl group. It is also related to or classified as nitrile  . It is also related to or classified as aminoimidazole , benzoic acids , N-arylpiperazine , N-methylpiperazine , primary amino compound .


The molecule <smiles>C1=C(N=C2C(=O)NC(=NC2=N1)N)CNCCCC[C@H](C(=O)O)N</smiles> is a D-lysine derivative in which D-lysine is substituted on N(6) by a (2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl group. It is a D-lysine derivative and a D-alpha-amino acid. It derives from a 2-aminopteridin-4(3H)-one.


The molecule <smiles>[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C</smiles> <smiles>[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NCCCCCCCCN3C[C@H](C)O[C@H](C)C3)ccc1N2C</smiles> is 5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline. Its functional parent is eseroline . It is also related to or classified as carbamate ester , morpholines .


The molecule <smiles>CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> <smiles>CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is the bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane.  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as carbamate ester .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(N4CCOCC4)O)[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(N4CCOCC4)O)[C@@H](O)[C@H]3O</smiles> is an organic phosphoramidate obtained by formal condensation of the phosphate group of AMP with the amino group of L-morpholine. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organic phosphoramidate , morpholines .


The molecule <smiles>C1(CCC(=CC1)C)C(C)C</smiles> <smiles>C1(CCC(=CC1)C)C(C)C</smiles> is A monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is also related to or classified as cycloalkene  . It is also related to or classified as monoterpene  .


The molecule <smiles>C1C(O1)CCl.C(CNCCN)N.Cl</smiles> is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It contains a colestipol.


The molecule <smiles>OC[C@H]([C@H](O)[C@@H]([C@@H](CO)O)O)O</smiles> <smiles>OC[C@H]([C@H](O)[C@@H]([C@@H](CO)O)O)O</smiles> is A hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has the role of marine metabolite . It has the role of algal metabolite . It is also related to or classified as hexitol  .


The molecule <smiles>C[C@@H](CC[C@H](C(=O)O)N)N</smiles> is a diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). It derives from a D-norleucine. It is a conjugate base of a (2R,5S)-2,5-diammoniohexanoate.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O</smiles> is an L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as L-valyl ester , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])OC</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])OC</smiles> is A phenolate anion that is the conjugate base of 4'-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>CC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O</smiles> <smiles>CC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O</smiles> is A L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis. It has the role of EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor . It has the role of anti-inflammatory agent . It is also related to or classified as dichlorobenzene  . It is also related to or classified as L-leucine derivative , L-histidine derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of octadecanoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(saturated fatty acyl)ethanolamine and a N-acylethanolamine 18:0. It derives from an octadecanoic acid.


The molecule <smiles>[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> <smiles>[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. 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 is also related to or classified as bromide salt , carbamate ester , quaternary ammonium salt .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])OC</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])OC</smiles> is A phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>C=CC[S@](=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as an antimicrobial agent, an antioxidant, a cardioprotective agent, a neuroprotective agent and a plant metabolite. It is a tautomer of an alliin.


The molecule <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has the role of Mycoplasma genitalium metabolite . It is a conjugate acid of pApA(3-) . It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide .


The molecule <smiles>C=1C(=CC=CC1)[S+](C)[O-]</smiles> <smiles>C=1C(=CC=CC1)[S+](C)[O-]</smiles> is A sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. Its functional parent is thioanisole . It is also related to or classified as sulfoxide  . It is also related to or classified as benzenes .


The molecule <smiles>[H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> <smiles>[H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is A carboxylic ester resuting from the formal condensation of the carboxy group of N,N-dimethyl-beta-alanine with the 6-hydroxy group of forskolin. It is an adenylate cyclase activator. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of cardiotonic drug . It has the role of adenylate cyclase agonist . Its functional parent is forskolin . It is also related to or classified as diol  .   It is also related to or classified as acetate ester  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as organic heterotricyclic compound , cyclic ketone , tertiary amino compound .


The molecule <smiles>C([C@@H](C(=O)[O-])NC=O)C(=O)[O-]</smiles> is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formyl-L-aspartic acid.


The molecule <smiles>CCCC[NH+]1CCCCC1C(=O)NC2=C(C=CC=C2C)C</smiles> is a racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It contains a levobupivacaine(1+) and a dextrobupivacaine(1+). It is a conjugate acid of a bupivacaine.


The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> is L-rhamnonic acid. It is a conjugate acid of L-rhamnonate . It is also related to or classified as rhamnonic acid .


The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=CC=CC=C3N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid.


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4N=CNC4)N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4N=CNC4)N)=O)[C@H]3O</smiles> is an L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .   It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate , L-histidine derivative .


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin A3 in which the stereocentre at position 8 has S-configuration It is a conjugate acid of an (8S)-hepoxilin A3(1-).


The molecule <smiles>ClC(=O)C1=CC=C(C=C1)C#N</smiles> <smiles>ClC(=O)C1=CC=C(C=C1)C#N</smiles> is an acyl chloride consisting of benzoyl chloride in which the hydrogen at position 4 is replaced by a cyano group. Its functional parent is benzoyl chloride . It is also related to or classified as nitrile  . It is also related to or classified as benzenes , acyl chloride .


The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid.


The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O</smiles> <smiles>[C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O</smiles> is A N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has the role of Mycoplasma genitalium metabolite . It has the role of antiviral agent . Its functional parent is 6-azathymine . It is also related to or classified as N-glycosyl-1,2,4-triazine , nucleoside analogue .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])O</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])O</smiles> is A phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> is 2-(perfluorooctyl)ethyl dimorpholinophosphinate. It has the role of nonionic surfactant . It is also related to or classified as organofluorine compound  . It is also related to or classified as morpholines , phosphinamidate .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).


The molecule <smiles>OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12</smiles> <smiles>OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12</smiles> is A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. It has the role of analgesic . It has the role of antineoplastic agent . It is also related to or classified as dihydroxyanthraquinone  .


The molecule <smiles>NC(=N)NCCC[C@H](NC(=O)C1=C(NS(=O)(=O)C2=CC=CC3=NSN=C23)C=CS1)C(O)=O</smiles> <smiles>NC(=N)NCCC[C@H](NC(=O)C1=C(NS(=O)(=O)C2=CC=CC3=NSN=C23)C=CS1)C(O)=O</smiles> is A member of the class of thiophenes that is thiophene substituted by a carbonyl-L-arginine and (2,1,3-benzothiadiazole-4-sulfonyl)amino groups at positions 2 and 3. It is an inhibitor of the neuropilin-1 and VEGF-A interaction and a potential anti-cancer agent. It has the role of neuropilin receptor antagonist . It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as sulfonamide  . It is also related to or classified as thiophenes , dicarboxylic acid monoamide , benzothiadiazole , L-arginine derivative .


The molecule <smiles>OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O</smiles> <smiles>OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O</smiles> is A member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza. It has the role of antioxidant . It has the role of antidepressant . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of osteogenesis regulator . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of cardioprotective agent . It has the role of autophagy inhibitor .  It is also related to or classified as catechols  .   It is also related to or classified as enoate ester  . It is also related to or classified as polyphenol , dicarboxylic acid , 1-benzofurans .


The molecule <smiles>C[C@H](C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has a role as a xenobiotic metabolite and an animal metabolite. It is an amino acid opine, a D-arginine derivative, a member of guanidines, a secondary amino compound and an amino dicarboxylic acid. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine dizwitterion.


The molecule <smiles>CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC</smiles> <smiles>CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC</smiles> is benzoximate. Its functional parent is benzoic anhydride . It is also related to or classified as aromatic ether , organochlorine acaricide , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol.


The molecule <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])(=O)[O-]</smiles> <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(C)N([O])C(C)(C)C</smiles> <smiles>CC(C)(C)N([O])C(C)(C)C</smiles> is an aminoxyl that is N-tert-butyl-2-methylpropan-2-amine carrying an oxidanediyl group at the nitrogen atom. It has the role of spin label . It is also related to or classified as aminoxyls .


The molecule <smiles>CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C</smiles> is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.


The molecule <smiles>O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N</smiles> is a tripeptide composed of L-phenylalanine, L-alanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.


The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(O)=O)CC</smiles> <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(O)=O)CC</smiles> is 16-DOXYL-stearic acid. Its functional parent is 4,4-dimethyloxazolidine-N-oxyl . Its functional parent is octadecanoic acid . It is also related to or classified as aminoxyls .


The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)O</smiles> is a seven-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, and Pro residues joined in sequence by peptide bonds. It is a metabolite of bradykinin lacking the Phe residue at position 8 and the Arg residue at position 9. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a [des-Phe(8), des-Arg(9)]-bradykinin(1+).


The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has a role as a bronchoconstrictor agent, a vasoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 8-epi-prostaglandin F2alpha(1-).


The molecule <smiles>COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O</smiles> <smiles>COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O</smiles> is conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group. It is also related to or classified as organic anion .


The molecule <smiles>C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N</smiles> is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion.


The molecule <smiles>CCOP(=S)(OCC)O\N=C(\C#N)c1ccccc1</smiles> <smiles>CCOP(=S)(OCC)O\N=C(\C#N)c1ccccc1</smiles> is phoxim. It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is (hydroxyimino)(phenyl)acetonitrile . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC</smiles> is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.


The molecule <smiles>O\N=C(\C#N)c1ccccc1</smiles> <smiles>O\N=C(\C#N)c1ccccc1</smiles> is (hydroxyimino)(phenyl)acetonitrile. Its functional parent is acetonitrile . It is also related to or classified as ketoxime  .


The molecule <smiles>C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> <smiles>C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is conjugate acid of streptomycin 3''-phosphate. It is a conjugate acid of streptomycin 3''-phosphate . It is also related to or classified as organic cation .


The molecule <smiles>CC1(C)COCN1[O]</smiles> <smiles>CC1(C)COCN1[O]</smiles> is A member of the class of oxazolidines that is 4,4-dimethyl-1,3-oxazolidine carrying an oxidanediyl group at position 3. It has the role of spin label . It is also related to or classified as oxazolidines , aminoxyls .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen.


The molecule <smiles>CC(=O)NCCC([O-])=O</smiles> <smiles>CC(=O)NCCC([O-])=O</smiles> is conjugate base of N-acetyl-beta-alanine; major species at pH 7.3. It is also related to or classified as beta-amino-acid anion .


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)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has a role as an epitope.


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 8,12-diethyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite . It is a conjugate acid of 8,12-diethyl-3-vinylbacteriochlorophyllide d(1-) . It is also related to or classified as monocarboxylic acid , chlorophyllide .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.


The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CN</smiles> is a nucleoside analogue having 5-aminomethyl-2-thiouracil as the modified nucleobase. It derives from a uridine. It is a conjugate base of a 5-aminomethyl-2-thiouridine(1+).


The molecule <smiles>CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl</smiles> <smiles>CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl</smiles> is profenofos. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 4-bromo-2-chlorophenol . It is also related to or classified as organochlorine insecticide , organophosphate insecticide , organic thiophosphate , monochlorobenzenes .


The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid.


The molecule <smiles>Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl</smiles> <smiles>Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl</smiles> is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of peripheral nervous system drug . It is also related to or classified as hydrochloride .


The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C=CC(=O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@]5(C=CC(=O)C([C@]5(O)CC[C@]4(O3)C)(C)C)C</smiles> is Terreulactone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)O[C@H]1C[C@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3CC2)C)O)(C)C)OC(=O)C</smiles> is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a tetracyclic diterpenoid.


The molecule <smiles>O[C@H](C(O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(O)=O)C/C=C\CC</smiles> <smiles>O[C@H](C(O)/C=C/C=C/C=C\C=C\[C@H](O)C/C=C\CCC(O)=O)C/C=C\CC</smiles> is (4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-Trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC(C)C)N)=O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC(C)C)N)=O)[C@H]3O</smiles> is an L-leucine derivative that is the ester obtained by formal condensation of the carboxy group of L-leucine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite . Its functional parent is adenosine 5'-monophosphate .    It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as L-leucine derivative , purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])O</smiles> <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])O</smiles> is A phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .


The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(OC)=O)CC</smiles> <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(OC)=O)CC</smiles> is 16-DOXYL-stearic acid methyl ester. Its functional parent is 16-DOXYL-stearic acid . It is also related to or classified as aminoxyls .


The molecule <smiles>C1(=C(NC(=O)NC1=O)O)O</smiles> is a nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a nucleobase analogue and a hydroxypyrimidine. It derives from a uracil.


The molecule <smiles>CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O</smiles> <smiles>CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide consisting of AcTyrGlyGly. It is also related to or classified as tripeptide  .


The molecule <smiles>CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC</smiles> is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).


The molecule <smiles>[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1</smiles> <smiles>[H][C@]1(CCC[C@]([H])(CC(=O)c2ccccc2)N1C)C[C@H](O)c1ccccc1</smiles> is an optically active piperidine alkaloid having a 2-oxo-2-phenylethyl substituent at the 2-position and a 2-hydroxy-2-phenylethyl group at the 6-position. It has the role of nicotinic acetylcholine receptor agonist .  It is also related to or classified as tertiary amine  . It is also related to or classified as piperidine alkaloid , aromatic ketone .


The molecule <smiles>CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O</smiles> <smiles>CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O</smiles> is (+)-9,10-dihydrojasmonic acid. It is also related to or classified as dihydrojasmonic acid , oxo carboxylic acid .


The molecule <smiles>C(OC[C@@H](C(O)=O)N)(CCC(O)=O)=O</smiles> <smiles>C(OC[C@@H](C(O)=O)N)(CCC(O)=O)=O</smiles> is A dicarboxylic acid monoester obtained by formal condensation of one of the carboxy groups of succinic acid with the side-chain hydroxy group of L-serine. It is an intermediate in the biosynthesis of the amino acid cysteine in fungi and bacteria. It has the role of EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor . It is a conjugate acid of O-succinyl-L-serinate(1-) . It is also related to or classified as hemisuccinate , amino dicarboxylic acid , L-serine derivative .


The molecule <smiles>C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)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](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O</smiles> is a seventenn-membered polypeptide consisting of Phe, Gly, Gly, Phe, Thr, Gly, Ala, Arg, Lys, Ser, Ala, Arg, Lys, Leu, Ala, Asn and Gln residue joined in sequence. It has a role as a human metabolite and a rat metabolite. It is an organic molecular entity and a polypeptide.


The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(O)=O</smiles> <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(O)=O</smiles> is 5-DOXYL-stearic acid. Its functional parent is 4,4-dimethyloxazolidine-N-oxyl . Its functional parent is octadecanoic acid . It is also related to or classified as aminoxyls .


The molecule <smiles>CC(C[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>CC(C[C@H](N)C(O)=O)C(O)=O</smiles> is A 4-methylglutamic acid that has L-configuration. It is a conjugate acid of 4-methyl-L-glutamate(1-) .  It is also related to or classified as 4-methylglutamic acid  . It is also related to or classified as methyl-L-glutamic acid .


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is a taxane diterpenoid that is paclitaxel which is lacking the N-benzoyl group. It is a biosynthetic precursor of paclitaxel. It has a role as a metabolite. It is a primary amino compound, a taxane diterpenoid, a tetracyclic diterpenoid and an acetate ester. It derives from a baccatin III. It is a conjugate base of a 3'-N-debenzoyltaxol(1+).


The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C</smiles> <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC([O-])=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A cyclic tetrapyrrole anion that is the conjugate base of 8,12-diethyl-3-vinylbacteriochlorophyllide d, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CC(C)=C</smiles> <smiles>CC(C)=C</smiles> is an alkene that is prop-1-ene substituted by a methyl group at position 2.  It is also related to or classified as alkene  . It is also related to or classified as gas molecular entity .


The molecule <smiles>O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](N6[C@@]([C@H]5C)(CC[C@@H](C6)C)[H])(C4)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> <smiles>O[C@@H]1C[C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](N6[C@@]([C@H]5C)(CC[C@@H](C6)C)[H])(C4)[H])[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)[H]</smiles> is Demissidine. It is also related to or classified as alkaloid  . It is also related to or classified as steroid  . It is also related to or classified as organic heteropolycyclic compound .


The molecule <smiles>[C@@H](O)([C@H](COP([O-])([O-])=O)O)[C@@H](O)C(=O)CO</smiles> <smiles>[C@@H](O)([C@H](COP([O-])([O-])=O)O)[C@@H](O)C(=O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C</smiles> is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one. It is a dicarboxylic acid monoester, a sterol ester, a 20-oxo steroid and a hemisuccinate.


The molecule <smiles>OC(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C)C5=C(O)C=C(O)C=C5</smiles> <smiles>OC(=O)C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(OC4OC(C(O)C(O)C4O)C(O)=O)C=C3)C)C5=C(O)C=C(O)C=C5</smiles> is 6-{4-[(E)-2-{4-[6-carboxy-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3,5-dihydroxyphenyl}ethenyl]-3-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>OC1CC2[C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(CC/C(/C(C)C)=C/C)C)(CC3)C)[H])(CC2)[H])[H])(CC1)C</smiles> <smiles>OC1CC2[C@@]([C@@]3([C@]([C@]4([C@@]([C@H](CC4)C(CC/C(/C(C)C)=C/C)C)(CC3)C)[H])(CC2)[H])[H])(CC1)C</smiles> is Isofucostanol. It is also related to or classified as C29-steroid  . It is also related to or classified as steroid  .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C</smiles> is a withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a NF-kappaB inhibitor. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide and an epoxy steroid.


The molecule <smiles>[C@H](O)([C@@H](COP([O-])([O-])=O)O)[C@H](O)C(=O)CO</smiles> <smiles>[C@H](O)([C@@H](COP([O-])([O-])=O)O)[C@H](O)C(=O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN1CCC(=CC1)C2=CC=CC=C2</smiles> is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine.


The molecule <smiles>O[C@H](C(CO)(C)C)C(=O)N/C=C/C(O)=O</smiles> <smiles>O[C@H](C(CO)(C)C)C(=O)N/C=C/C(O)=O</smiles> is CJ-15,801. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C=1C(=CC=CC1)[S@@+](C)[O-]</smiles> <smiles>C=1C(=CC=CC1)[S@@+](C)[O-]</smiles> is A (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is also related to or classified as (methylsulfinyl)benzene  .


The molecule <smiles>CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1</smiles> <smiles>CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1</smiles> is an  organic thiophosphate that is O,O-dimethyl O-pyrimidin-4-yl phosphorothioate substituted by a methyl group at position 6 and a diethylamino group at position 2. It has the role of acaricide . It has the role of insecticide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . Its functional parent is 2-diethylamino-6-methylpyrimidin-4(1H)-one . It is also related to or classified as organic thiophosphate , aminopyrimidine .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(C(C2=O)(O)O)(O)O</smiles> is a ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment. It has a role as an antipsoriatic, an antibacterial agent and a topoisomerase inhibitor. It is a member of tetralins and a ketone hydrate. It derives from a naphthalene-1,2,3,4-tetrone.


The molecule <smiles>C=1C(=CC=CC1)SC</smiles> <smiles>C=1C(=CC=CC1)SC</smiles> is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. Its functional parent is thiophenol . It is also related to or classified as benzenes , aryl sulfide .


The molecule <smiles>C(CC=O)CC(=O)O</smiles> is an oxopentanoic acid with the oxo group in the 5-position. It is an omega-oxo fatty acid, an aldehydic acid and an oxopentanoic acid. It is a conjugate acid of a 5-oxopentanoate.


The molecule <smiles>CC(C[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>CC(C[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 4-methyl-L-glutamic acid, having anionic carboxy groups and a cationic amino group. Major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@@]16NCC(CC6)C)C)[H])[H]</smiles> <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@@]5(C(=CC4)C[C@@H](O)CC5)C)[H])[H])(C2)[H])C)([C@@H]([C@@]16NCC(CC6)C)C)[H])[H]</smiles> is Tomatidinol. It is also related to or classified as steroid  . It is also related to or classified as azaspiro compound , oxaspiro compound .


The molecule <smiles>O(C(CCCCCCCCC)CCC/C=C/C)C(=O)/C=C(/C)\C(O)=O</smiles> <smiles>O(C(CCCCCCCCC)CCC/C=C/C)C(=O)/C=C(/C)\C(O)=O</smiles> is Chaetomellic acid B. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H](C(O4)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O</smiles> is a branched octasaccharide comprising six D-arabinofuranose and two mannopyranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with alpha-arabinosyl-(1->2)-[alpha-mannosyl-(1->5)]-alpha-arabinosyl trisaccharide units linked to the 3- and 5-positions of the residue distal from the reducing-end residue.


The molecule <smiles>O=C1CCC(=O)CC1</smiles> <smiles>O=C1CCC(=O)CC1</smiles> is A cyclohexanedione with oxo substituents at positions 1 and 4. It is also related to or classified as cyclohexanedione  .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1</smiles> is a sterol 3-beta-D-glucoside having diosgenin as the sterol component. It has a role as a metabolite. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and a spiroketal. It derives from a diosgenin. It derives from a hydride of a spirostan.


The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(OC)=O</smiles> <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCC)CCCC(OC)=O</smiles> is 5-DOXYL-stearic acid methyl ester. Its functional parent is 5-DOXYL-stearic acid . It is also related to or classified as aminoxyls .


The molecule <smiles>C([S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C([O-])=O</smiles> <smiles>C([S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C([O-])=O</smiles> is A sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3.  It is also related to or classified as L-alpha-amino acid zwitterion  . It is also related to or classified as sulfonium betaine .


The molecule <smiles>C1CC(NC(=O)C1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 6-ketopiperidine-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-ketopiperidine-2-carboxylic acid.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O</smiles> is zwitterionic form of S-adenosyl-L-homocysteine arising from migration of a proton from the carboxy group to the alpha-amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>COC=1C=CC(=C2C(=CNC(C12)=O)C3=CC=CC=C3)O</smiles> <smiles>COC=1C=CC(=C2C(=CNC(C12)=O)C3=CC=CC=C3)O</smiles> is an isoquinolinol that is 5-hydroxyisoquinolin-1(2H)-one which has been substituted at positions 4 and 8 by phenyl and methoxy groups, respectively. Isolated from the fermentation of an endophytic fungus Penicillium sp. R22 in Nerium indicum. It displayed weak antibacterial activity. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as isoquinolinol , aromatic ether .


The molecule <smiles>O(C(=O)CCC=C)C</smiles> <smiles>O(C(=O)CCC=C)C</smiles> is Methyl 4-pentenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>ClCC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)=C</smiles> <smiles>ClCC(C1OC2=C(C1)C=3N(C=4C(C(=O)C3C(O)=C2)=CC=CC4)C)=C</smiles> is Alkaloid A6. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>O1CC(C2=C(O)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3</smiles> <smiles>O1CC(C2=C(O)C(OC)=C(O)C=C2)=CC3=C1C=C(O)C=C3</smiles> is Haginin C. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O)CO)CO)O)O</smiles> is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->4) to D-mannose. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylmannose derivative and a member of acetamides.


The molecule <smiles>C([O-])(C(O)(C(=O)CO)CO)=O</smiles> <smiles>C([O-])(C(O)(C(=O)CO)CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .