The molecule <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+]</smiles> <smiles>C1(=O)NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)N.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of GMP. It has the role of flavouring agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>[Cl-].CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N</smiles> <smiles>[Cl-].CC1=CC2=NC3=C(C=C(N)C(C)=C3)[N+](C3=CC=CC=C3)=C2C=C1N</smiles> is an organic chloride salt having  3,7-diamino-2,8-dimethyl-5-phenylphenazin-5-ium as the counterion.  It is commonly used for staining Gram negative bacteria. It has the role of fluorochrome . It has the role of histological dye . It is also related to or classified as organic chloride salt .


The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-6-deoxy-D-glucose.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is Meliasenin L, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>Cc1cscn1</smiles> <smiles>Cc1cscn1</smiles> is A 1,3-thiazole substituted by a methyl group at position 4. It has the role of Maillard reaction product . It is also related to or classified as 1,3-thiazoles .


The molecule <smiles>O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCCC)=O</smiles> <smiles>O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCCC)=O</smiles> is major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC[C-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Fe]</smiles> is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It derives from a hydride of a ferrocene.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC(OO)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C</smiles> is Meliasenin K. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>c1ccn2cccc2c1</smiles> <smiles>c1ccn2cccc2c1</smiles> is indolizine. It is also related to or classified as mancude organic heterobicyclic parent , indolizines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.


The molecule <smiles>O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O</smiles> <smiles>O1C(C(=C(C1=O)CC([O-])=O)/C=C/CCCCC/C=C/C)=O</smiles> is major species at pH 7.3. It is also related to or classified as furans , dioxo monocarboxylic acid , cyclic dicarboxylic anhydride .


The molecule <smiles>CC(=O)OCCC1C(OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O</smiles> is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\C=C\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\C=C\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is Meliasenin J, rel-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@@H]/2OC=C3[C@H](\C2=C/C)CC(OCCC4=CC(OC5=CC=C(CCOC3=O)C=C5)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C4)=O)[C@@H]1O)CO)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@@H]/2OC=C3[C@H](\C2=C/C)CC(OCCC4=CC(OC5=CC=C(CCOC3=O)C=C5)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C4)=O)[C@@H]1O)CO)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO</smiles> is insularoside 3',6''-diglucoside is a natural product found in Fraxinus insularis and Fraxinus pennsylvanica. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)O)O)/CO)C</smiles> is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid. It derives from a geranylhydroquinone.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\C=C\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)C\C=C\C(C)(C)OO)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C</smiles> is Meliasenin I, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>COc1ccc2cc(CC(O)=O)ccc2c1</smiles> <smiles>COc1ccc2cc(CC(O)=O)ccc2c1</smiles> is A monocarboxylic acid consisting of 2-naphthylacetic acid having a methoxy substituent at the 6-position. The active metabolite of the prodrug nabumetone. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor . It has the role of drug metabolite . It has the role of xenobiotic metabolite . Its functional parent is 2-naphthylacetic acid . It is also related to or classified as monocarboxylic acid , methoxynaphthalene .


The molecule <smiles>COc1cc2OC(C)(C)C=Cc2cc1OC</smiles> <smiles>COc1cc2OC(C)(C)C=Cc2cc1OC</smiles> is precocene II. It has the role of precocenes . It is also related to or classified as chromenes .


The molecule <smiles>C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)[NH3+])O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)[O-])O)Cl)[O-])OC2=C(C=C1C=C2)Cl</smiles> is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C(C(\C2=C/C)CC(OC[C@H]3O[C@@H](OCCC4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=O)C(OC)=O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C(C(\C2=C/C)CC(OC[C@H]3O[C@@H](OCCC4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=O)C(OC)=O)CO</smiles> is natural product found in Fraxinus angustifolia, Syringa vulgaris, and other organisms. It is also related to or classified as saccharolipid .


The molecule <smiles>CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C/CCCCCC(C(C(C(C(C(C(/C=C/C(=O)O3)(C)O)O)C)O)OC5CCC(C(O5)C)N(C)C)O)(C)O)O)C)O</smiles> is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a tertiary amine, a cyclic hemiketal and a spiroketal.


The molecule <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@H](C)O</smiles> <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@H](C)O</smiles> is Scholaricine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C1=C(C=CC(=C1)OC(=O)C[C@@H]\2C(=COC(/C2=C\C)OC3OC(C(C(C3O)O)O)CO)C(OC)=O)CCOC(CC4/C(/[C@@H](OC=C4C(=O)OC)OC5OC(CO)C(C(C5O)O)O)=C/C)=O</smiles> <smiles>C1=C(C=CC(=C1)OC(=O)C[C@@H]\2C(=COC(/C2=C\C)OC3OC(C(C(C3O)O)O)CO)C(OC)=O)CCOC(CC4/C(/[C@@H](OC=C4C(=O)OC)OC5OC(CO)C(C(C5O)O)O)=C/C)=O</smiles> is dimeric secoiridoid glycoside present in species of the Fraxinus genus. It is also related to or classified as secoiridoid glycoside .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid.


The molecule <smiles>[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@H]2CC</smiles> <smiles>[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@H]2CC</smiles> is 20(S)-tubotaiwine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>COc1ccc(\C=C\C)cc1</smiles> <smiles>COc1ccc(\C=C\C)cc1</smiles> is the trans-stereoisomer of anethole. It has the role of flavouring agent . It is also related to or classified as anethole  .


The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCC)=O</smiles> <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCC)=O</smiles> is A 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is also related to or classified as a 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>C1CCC(CC1)[C@@H](CCN2[C@H](C(=O)NC2=O)CCCCCCC(=O)O)O</smiles> is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3R,4S)-enantiomer of BW 245C. It is an enantiomer of a (3S,4R)-BW 245C.


The molecule <smiles>[H][C@]12CC(=O)N3CCC[C@]4(CC)CCC(=O)N(c5ccccc15)C234</smiles> <smiles>[H][C@]12CC(=O)N3CCC[C@]4(CC)CCC(=O)N(c5ccccc15)C234</smiles> is leuconoxine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1</smiles> <smiles>OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1</smiles> is 2-(5'-chloro-2'-phosphoryloxyphenyl)-6-chloro-4-(3H)-quinazolinone. It has the role of fluorochrome . It is also related to or classified as aryl phosphate , quinazolines , monochlorobenzenes .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CC=CCC=CCC=CCC</smiles> is (3E,5Z,8Z,11Z)-tetradecatetraenoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


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)C4=CC=CO4)O</smiles> is an acyl-CoA having 2-furoyl as the S-acyl group. It derives from a coenzyme A and a 2-furoic acid. It is a conjugate acid of a 2-furoyl-CoA(4-).


The molecule <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O(C[C@@H](COP(OC[C@H](CO)O)(=O)[O-])O)C(CCCCCCCCCCCCCCCCC)=O</smiles> is A 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is also related to or classified as a 3-acyl-sn-glycero-1-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>COC1=CC(=C(C=C1)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2' and 5'. It derives from a flavone.


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]34Nc5ccccc5[C@@]3(CCN4C\C1=C\C)[C@]2(CO)C(=O)OC</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]34Nc5ccccc5[C@@]3(CCN4C\C1=C\C)[C@]2(CO)C(=O)OC</smiles> is N(4)-demethylechitamine. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>[Na+].COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C</smiles> <smiles>[Na+].COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C</smiles> is the sodium salt of cerivastatin. Formerly used to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is also related to or classified as organic sodium salt , statin (synthetic) .


The molecule <smiles>CCC(N)C([O-])=O</smiles> <smiles>CCC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the  conjugate base of alpha-aminobutyric acid. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .


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


The molecule <smiles>COC(=O)C[C@H]1\C(=C/C)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC</smiles> <smiles>COC(=O)C[C@H]1\C(=C/C)C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC</smiles> is excelside A is a natural product found in Fraxinus excelsior. It is also related to or classified as terpene glycoside .


The molecule <smiles>CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5=CC=CC=C5F</smiles> is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 4-hydroxymidazolam. It has a role as a drug metabolite and a human urinary metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 4-hydroxymidazolam.


The molecule <smiles>[H][C@]12CCN(C\C1=C\C)Cc1c([nH]c3ccccc13)[C@]2(CO)C(=O)OC</smiles> <smiles>[H][C@]12CCN(C\C1=C\C)Cc1c([nH]c3ccccc13)[C@]2(CO)C(=O)OC</smiles> is 19,20-E-vallesamine. It has the role of metabolite . It is also related to or classified as alkaloid  .


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


The molecule <smiles>O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)O)=O)CCCCC/C=C/C)[H]</smiles> <smiles>O1C(=O)C=2[C@]3([C@H]4[C@H](C=C5C3(O[C@@](C4)(C(CC/C=C/C)=O)[H])OC([C@@]5(CC2C1=O)CC(=O)O)=O)CCCCC/C=C/C)[H]</smiles> is the structure was first elucidated in DOI:10.1021/ja961000v. It is a conjugate acid of (-)-phomoidride B(1-) . It is also related to or classified as furans , dioxo monocarboxylic acid , cyclic dicarboxylic anhydride .


The molecule <smiles>C1=C(N=C2C(=NC(=NC2=N1)N)N)C=O</smiles> is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde.


The molecule <smiles>COC(=O)C12COCC=C3CN(CCC13)Cc1c2[nH]c2ccccc12</smiles> <smiles>COC(=O)C12COCC=C3CN(CCC13)Cc1c2[nH]c2ccccc12</smiles> is angustilobine B, (rac)-. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>OC(=O)Cc1ccc2ccccc2c1</smiles> <smiles>OC(=O)Cc1ccc2ccccc2c1</smiles> is A naphthylacetic acid carrying a carboxy group at position 2. It is also related to or classified as naphthylacetic acid .


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-]</smiles> is a thiamine phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of a thiamine(1+) diphosphate.


The molecule <smiles>C(CCCCCCCCCCCCCCCCC)(OC[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)=O</smiles> <smiles>C(CCCCCCCCCCCCCCCCC)(OC[C@H](O)COC(CCCCCCC/C=C\CCCCCCCC)=O)=O</smiles> is 1-oleoyl-3-stearoyl-sn-glycerol. It is also related to or classified as 1-stearoyl-3-oleoylglycerol  . It is also related to or classified as 1,3-diacyl-sn-glycerol  .


The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(C[C@H](C(=O)C3(C)C)O)C</smiles> is a phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2alpha, 13 and 14 positions, respectively. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.


The molecule <smiles>COC(=O)[C@@]12CO[C@@]3(CN(CC[C@]13O)Cc1c2[nH]c2ccccc12)C=C</smiles> <smiles>COC(=O)[C@@]12CO[C@@]3(CN(CC[C@]13O)Cc1c2[nH]c2ccccc12)C=C</smiles> is 15-hydroxyangustilobine A. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> <smiles>C[C@]1(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O</smiles> is A 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose having alpha-configuration at the anomeric centre. It is also related to or classified as 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose  .


The molecule <smiles>CC[C@@H](C(=O)O)O</smiles> is an optically active form of 2-hydroxybutyric acid having (S)-configuration. It is a 2-hydroxybutyric acid and a (2S)-2-hydroxy monocarboxylic acid. It is a conjugate acid of a (S)-2-hydroxybutyrate. It is an enantiomer of a (R)-2-hydroxybutyric acid.


The molecule <smiles>[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12</smiles> <smiles>[H][C@]12N3CCC[C@@]1(CC)CCn1c2c(CC3)c2ccccc12</smiles> is vincane. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is heptadecane substituted by a hydroxy group at position 2. It has the role of animal metabolite . It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a C-nitro compound and a member of benzoic acids.


The molecule <smiles>[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@@H]2CC</smiles> <smiles>[H][C@@]12CCN3CC[C@@]4(C(Nc5ccccc45)=C1C(=O)OC)[C@@]3([H])[C@@H]2CC</smiles> is 20(R)-tubotaiwine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are both arachidonoyl. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCC=CCC=CCC=CCC</smiles> is (2E,5Z,8Z,11Z)-tetradecatetraenoyl-CoA(4-). It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>CCOC(=O)C1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C</smiles> is the ethyl ester of 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylic acid. It is a dichlorobenzene, an oxazolidinone, a dicarboximide and an ethyl ester.


The molecule <smiles>[H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C(C(=O)OC)CO</smiles> <smiles>[H]C12C=3NC=4C=CC=CC4C3CCN2CC(=CC)C([H])(C1)C(C(=O)OC)CO</smiles> is an indole alkaloid with formula C21H26N2O3. It is a natural product found in several plant species including Alstonia spatulata and Catharanthus roseus. It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , indole alkaloid .


The molecule <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCCC=CCC=CCC</smiles> is (2E,4E,8Z,11Z)-tetradecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as trans,trans-2,4-dienoyl-CoA(4-)  .


The molecule <smiles>C1CC2C1C3C2C4C3CCC(C4)CCCCCCCC(OC)=O</smiles> <smiles>C1CC2C1C3C2C4C3CCC(C4)CCCCCCCC(OC)=O</smiles> is methyl ester of 8-(tetracyclo[6.4.0.0(2,7).0(3,6)]dodec-10-yl)octanoate, an octanoic acid, which is terminally substituted by [3]-ladderane, a structure consisting out of three fused butane rings and one fused hexane ring. Ladderane fatty acid methyl esters are core lipids of anammox bacteria. Its functional parent is methyl octanoate . It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as ladderane .


The molecule <smiles>[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2</smiles> <smiles>[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2</smiles> is 18-oxayohimban. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>CCCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O)OO)OO</smiles> is an icosanoid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHPETE(1-).


The molecule <smiles>[H][C@@]12CCOC[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4[C@]1([H])N(C)CC[C@@]23[H]</smiles> <smiles>[H][C@@]12CCOC[C@@]3(C(=O)OC)c4[nH]c5ccccc5c4[C@]1([H])N(C)CC[C@@]23[H]</smiles> is undulifoline. It has the role of metabolite . It is also related to or classified as carbazoles .


The molecule <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone .


The molecule <smiles>[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2</smiles> <smiles>[H][C@]12CCCN3CCC[C@]4([H])[C@@H](CCC[C@@]134)CC2</smiles> is lycopodane. It is also related to or classified as quinolizidine alkaloid , quinolizidine alkaloid fundamental parent .


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


The molecule <smiles>CCCCC/C=C\\C[C@@H]([C@@H](/C=C/C(C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is the trioxilin anion that is the anion formed from trioxilin A3 by deprotonation of its carboxylic acid moiety; major microspecies present at pH 7.3. It is a conjugate base of a trioxilin A3.


The molecule <smiles>CCCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 5. It has the role of algal metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)OS(=O)(=O)O)O)O)CO)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O)O)OS(=O)(=O)O</smiles> is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has a role as a mouse metabolite.


The molecule <smiles>[H][C@]12N3CCC[C@@]1(CC)C[C@@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12</smiles> <smiles>[H][C@]12N3CCC[C@@]1(CC)C[C@@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12</smiles> is 16-epivincamine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and oleoyl respectively. It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+)  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)N</smiles> is the L-enantiomer of 4-aminophenylalanine. It is an enantiomer of a 4-amino-D-phenylalanine. It is a tautomer of a 4-amino-L-phenylalanine zwitterion.


The molecule <smiles>CCCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>C(C=O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is a conjugate base of a sulfoacetaldehyde.


The molecule <smiles>[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1[nH]c2ccccc2c1C=O)C=C</smiles> <smiles>[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1[nH]c2ccccc2c1C=O)C=C</smiles> is 4,6-secoangustilobinal A. It has the role of metabolite . Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O</smiles> is A linear trisaccharide, which forms part of the repeating unit of the Salmonella serogroup B oligosaccharide. It is also related to or classified as trisaccharide .


The molecule <smiles>[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12</smiles> <smiles>[H][C@@]12N3CCC[C@]1(CC)C=Cn1c2c(CC3)c2ccccc12</smiles> is eburnamenine. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>C#CCC(=O)O</smiles> is a monocarboxylic acid consisting of acetylene carrying a carboxymethyl group. It is a monocarboxylic acid and a terminal acetylenic compound. It is a conjugate acid of a 3-butynoate.


The molecule <smiles>Cl.Cl.CCCC1=CC=C(C=C1)C1=CC=C(C=C1)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1</smiles> <smiles>Cl.Cl.CCCC1=CC=C(C=C1)C1=CC=C(C=C1)N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1</smiles> is (1R,2R)-2-PCCA hydrochloride is a diastereomer of 2-PCCA, and acts as a potent GPR88 receptor agonist, with an EC50 of 3 nM in cell-free assay, and 603 nM in cell assay. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC</smiles> is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5E,8E,11E,14E-eicosatetraenoyl respectively. It has a role as a mouse metabolite.


The molecule <smiles>[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C</smiles> <smiles>[H][C@]12CCNC[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C</smiles> is nor-6,7-secoangustilobine A, (rel)-. It has the role of metabolite . Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O</smiles> <smiles>O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O</smiles> is the monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has the role of antibacterial drug . It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is hexadecane substituted by a hydroxy group at position 3. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as hexadecanol .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are both oleoyl. It is a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a 1,2-dioleoyl-3-beta-D-galactosylglycerol.


The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5c(OC)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)O</smiles> <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5c(OC)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)O</smiles> is N(4)-demethyl-12-methoxyalstogustine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>CCCC(O)C(O)=O</smiles> <smiles>CCCC(O)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is valeric (pentanoic) acid substituted at the alpha-position by a hydroxy group. It has the role of algal metabolite . Its functional parent is valeric acid . It is a conjugate acid of 2-hydroxypentanoate . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>CC1=CC[C@@H](CC1)C(=C)C</smiles> is an optically active form of limonene having (4R)-configuration. It has a role as a plant metabolite. It is an enantiomer of a (4S)-limonene.


The molecule <smiles>CCCCCCCC(O)CCCCCCC</smiles> <smiles>CCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 8. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>CC(C)CC(C[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 23. It has a role as a rat metabolite and a human metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.


The molecule <smiles>[H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4c(O)cccc34)=C1C(=O)OC)C\C2=C\C</smiles> <smiles>[H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4c(O)cccc34)=C1C(=O)OC)C\C2=C\C</smiles> is vinervine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>[Cl-].COC(=O)CCC(=O)C[NH3+]</smiles> <smiles>[Cl-].COC(=O)CCC(=O)C[NH3+]</smiles> is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has the role of antineoplastic agent . It has the role of photosensitizing agent . It has the role of dermatologic drug . It has the role of prodrug . It is also related to or classified as hydrochloride .


The molecule <smiles>COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C</smiles> <smiles>COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C</smiles> is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc2ccc(cc2oc1=O)N(CC)CC)c1cc[n+](CCCCCC(O)=O)cc1S([O-])(=O)=O</smiles> is an iminium betaine that consists of 4-{2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenyl}pyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has the role of fluorochrome . It is also related to or classified as iminium betaine , aminochromene .


The molecule <smiles>C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31</smiles> <smiles>C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31</smiles> is erythrinan. It is also related to or classified as indolizidine alkaloid , indolizine alkaloid fundamental parent .


The molecule <smiles>CCCCCCCCC(O)CCCCCC</smiles> <smiles>CCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O</smiles> is a 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22). It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.


The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine F. It has the role of metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>O([C@@H]1OC([C@H](O)[C@H](O)C1O)CO)[C@H]2[C@H](O)C(O)[C@@H](OC2)OC3=C(OC4=C(C3=O)C=CC(OC)=C4)C5=CC(OC)=C(O)C(OC)=C5</smiles> <smiles>O([C@@H]1OC([C@H](O)[C@H](O)C1O)CO)[C@H]2[C@H](O)C(O)[C@@H](OC2)OC3=C(OC4=C(C3=O)C=CC(OC)=C4)C5=CC(OC)=C(O)C(OC)=C5</smiles> is 3,4'-Dihydroxy-7,3',5'-trimethoxyflavone 3-galactosyl-(1->4)-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)CC1CCCN1C</smiles> is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.


The molecule <smiles>CCCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 6. It has the role of bacterial metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>[H][C@]12CCN(C[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C)C(=O)OCC</smiles> <smiles>[H][C@]12CCN(C[C@]1(OC[C@@]2(C(=O)OC)c1cc2ccccc2[nH]1)C=C)C(=O)OCC</smiles> is Alstolobine A, (rel)-. It has the role of metabolite . It is also related to or classified as indoles .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)C1NC(=O)C(NC1=O)c1ccc(O)cc1</smiles> is A member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has the role of allergen . Its functional parent is amoxicillin .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid 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 is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC=CCC=CCC</smiles> is (5Z,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is decaanion of 1D-myo-inositol 1,2,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate.


The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine E. It has the role of metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>CCOc1cc2OC(C)(C)C=Cc2cc1OC</smiles> <smiles>CCOc1cc2OC(C)(C)C=Cc2cc1OC</smiles> is precocene III. It has the role of precocenes . It is also related to or classified as chromenes .


The molecule <smiles>C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31</smiles> <smiles>C1CC[C@]23CCN[C@@]2(C1)CCc1ccccc31</smiles> is hasubanan. It is also related to or classified as isoquinoline alkaloid , isoquinoline alkaloid fundamental parent .


The molecule <smiles>CC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid bearing an additional 16-hydroxy substituent. It has a role as a metabolite.


The molecule <smiles>CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5, a methyl substituent at position 7a and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a diketone, a dioxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate. It derives from a hydride of a hydrindane.


The molecule <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5c(O)cccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine D, (rel)-. It has the role of metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>[O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F</smiles> <smiles>[O-][N+](=O)CC(=O)c1ccccc1OC(F)(F)F</smiles> is ethanone substituted at C-1 by a (2-trifluoromethoxyphenyl group and at C-2 by a nitro group.  It is also related to or classified as organofluorine compound  . It is also related to or classified as C-nitro compound .


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


The molecule <smiles>[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]</smiles> <smiles>[H][C@]12CCCN3CCC[C@]([H])([C@@]4([H])CCCCN4C1)[C@]23[H]</smiles> is matridine. It is also related to or classified as quinolizidine alkaloid , quinolizidine alkaloid fundamental parent .


The molecule <smiles>C1CNC[C@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is a 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol that is the S-enantiomer of SKF 38393. It is a conjugate base of a (S)-SKF 38393(1+). It is an enantiomer of a (R)-SKF 38393.


The molecule <smiles>CCCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>CCN1/C(=C/C=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41.[I-]</smiles> is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a pinacyanol cation.


The molecule <smiles>[H][C@]1(C[N+]2([O-])CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> <smiles>[H][C@]1(C[N+]2([O-])CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine C. It has the role of metabolite . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O</smiles> <smiles>COC(=O)C[C@@H]1C[C@@H](COc2ccc(cc2)-c2ccc(cc2)C(=N)NC(=O)OC)NC1=O</smiles> is A member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-methoxy-2-oxoethyl group, while the 5-pro-S-hydrogen is substituted by a ({4'-[N-(methoxycarbonyl)carbamimidoyl]biphenyl-4-yl}oxy)methyl group. It is an orally active prodrug of fradafiban, a figrinogen receptor antagonist. It has the role of prodrug . It has the role of platelet glycoprotein-IIb/IIIa receptor antagonist . Its functional parent is fradafiban . It is also related to or classified as methyl ester  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CC(=O)N[C@@H](CS[As](=O)([O-])[O-])C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O</smiles> is the dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol(1-).


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCC=CCC=CCC=CCC</smiles> is (2E,7Z,10Z,13Z)-hexadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CN(C)S(=O)(=O)NC1=CC=CC=C1</smiles> is a member of the class of sulfamides that is N-phenylsulfuric diamide substituted by two methyl groups at the amino nitrogen atom. It is a metabolite of the agrochemical dichlofluanid. It has a role as a marine xenobiotic metabolite.


The molecule <smiles>CCCCCCCCCCCCCC(C)O</smiles> <smiles>CCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 2. It has the role of pheromone . It has the role of plant metabolite . It has the role of bacterial metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)NCCCCNCCCNC(=O)C2=C(C=CC(=C2)O)O)O</smiles> is a member of the class of benzamides obtained by formal condensation of the two primary amino groups of spemidine with the carboxy groups from two molecules of 2,5-dihydroxybenzoic acid. It has a role as an antibacterial agent. It is a member of benzamides and a member of hydroquinones. It derives from a spermidine and a 2,5-dihydroxybenzoic acid.


The molecule <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> <smiles>[H][C@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])C(C)=O</smiles> is (-)-Alstolucine B, (rel)-. It has the role of metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC</smiles> <smiles>CCOP(=O)(OCC)C(Nc1ccccc1O)P(=O)(OCC)OCC</smiles> is the tetraethyl ester of [[(3-hydroxypyridin-2-yl)amino]methylene]bisphosphonic acid. It is also related to or classified as phosphonic ester .


The molecule <smiles>C1=C(C(=CC(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has a role as a hapten. It is an arenesulfonic acid and a C-nitro compound.


The molecule <smiles>[H][C@]12CCO[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@]21CO1</smiles> <smiles>[H][C@]12CCO[C@@]1([H])O[C@@]([H])(C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)CC)[C@]21CO1</smiles> is A diterpenoid isolated from the aerial parts of Ajuga reptans. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . 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 spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O)O)O)O)CO)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide consisting of alpha-D-mannopyranosyl, beta-D-mannopyranosyl, 2-acetamido-alpha-D-glucopyranosyl and alpha-D-mannopyranosyl residues joined in sequence by (1->2), (1->3) and (1->6) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])S(=O)(=O)[O-]</smiles> is a doubly-charged sulfonatobenzoate consisting of benzoate having a sufonato group at the 4-position. It derives from a benzoate. It is a conjugate base of a 4-sulfobenzoic acid.


The molecule <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)OC(=O)OCC</smiles> <smiles>[H][C@@]1(CN2CC[C@@]34C(Nc5ccccc35)=C(C(=O)OC)[C@@]1([H])C[C@]24[H])[C@@H](C)OC(=O)OCC</smiles> is (-)-Alstolucine A, (rel)-. It has the role of metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (2E,24R)-2-methylpentacos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid.


The molecule <smiles>[H][C@@]12C[C@]([H])(O[C@]1([H])OC=C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@@H](C[C@H](O)[C@]21CO1)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]12C[C@]([H])(O[C@]1([H])OC=C2)[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@]1([H])[C@@H](C[C@H](O)[C@]21CO1)OC(=O)C(\C)=C\C</smiles> is A diterpenoid isolated from the aerial parts of Ajuga reptans. It has the role of plant metabolite .  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alcohol  . 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 spiro-epoxide , furofuran , cyclic acetal .


The molecule <smiles>C[C@@H]1C(=O)C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)[O-])(C)C</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of 1-deoxy-11-oxopentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxy-11-oxopentalenic acid.


The molecule <smiles>OCC(CC(=O)c1ccc2OCOc2c1)C(=O)c1ccc2OCOc2c1</smiles> <smiles>OCC(CC(=O)c1ccc2OCOc2c1)C(=O)c1ccc2OCOc2c1</smiles> is Justiflorinol. It has the role of metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>[Cu+]</smiles> <smiles>[Cu+]</smiles> is copper(1+). It has the role of cofactor .  It is also related to or classified as monoatomic monocation  . It is also related to or classified as copper cation .


The molecule <smiles>CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@@H]3CC2)COC4=O)C)OC</smiles> is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid.


The molecule <smiles>C[C@@]1(C[C@@]([H])([C@]2(COC(C)=O)[C@@]([C@@]([H])([C@]([H])(C([H])(C32CO3)O)O)O)([H])[C@@]1(C)C4(C[C@]5(CCO[C@@]5([H])O4)[H])[H])OC(C)=O)[H]</smiles> <smiles>C[C@@]1(C[C@@]([H])([C@]2(COC(C)=O)[C@@]([C@@]([H])([C@]([H])(C([H])(C32CO3)O)O)O)([H])[C@@]1(C)C4(C[C@]5(CCO[C@@]5([H])O4)[H])[H])OC(C)=O)[H]</smiles> is derivative of Areptin A present in adults of Athalia rosae. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C(=CC=C3)Cl)O)OC)OC</smiles> is a dihydroxyflavone that is flavone substituted by a chloro group at position 3', hydroxy groups at positions 5 and 2' and methoxy groups at positions 3, 7 band 8 respectively. It has a role as an Aspergillus metabolite and an antifungal agent. It is a trimethoxyflavone, a dihydroxyflavone and a member of monochlorobenzenes.


The molecule <smiles>OC[C@@H](Cc1ccc2OCOc2c1)[C@@H](CO)Cc1ccc2OCOc2c1</smiles> <smiles>OC[C@@H](Cc1ccc2OCOc2c1)[C@@H](CO)Cc1ccc2OCOc2c1</smiles> is Dihydrocubebin, rel-. It has the role of metabolite . It is also related to or classified as lignan  .


The molecule <smiles>N1C=C(C(NC1=O)=O)CNCCCCN</smiles> <smiles>N1C=C(C(NC1=O)=O)CNCCCCN</smiles> is an N-substituted putrescine that is thymine in which a hydrogen of the methyl group has been replaced by one of the amino groups of putrescine. It replaces about half of the thymine residues in the DNA of bacetriophage phiW-14. Its functional parent is thymine .  It is also related to or classified as pyrimidine nucleobase  . It is also related to or classified as N-substituted putrescine , pyrimidone , secondary amino compound , tertiary amino compound .


The molecule <smiles>OC(=O)c1cc(=O)[nH]c2ccccc12</smiles> <smiles>OC(=O)c1cc(=O)[nH]c2ccccc12</smiles> is 2-oxo-1,2-dihydroquinoline-4-carboxylic acid. It is a conjugate acid of 2-oxo-1,2-dihydroquinoline-4-carboxylate . It is also related to or classified as quinolinemonocarboxylic acid .


The molecule <smiles>CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3C[C@H]4C=CO[C@H]4O3)[C@H]1[C@H](O)[C@@H](O)C(O)C25CO5</smiles> <smiles>CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3C[C@H]4C=CO[C@H]4O3)[C@H]1[C@H](O)[C@@H](O)C(O)C25CO5</smiles> is derivative of Areptin B present in adults of Athalia rosae. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CC2=C(O1)C3=C(C(=CC=C3)O)C(=O)C2=O</smiles> is a naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has a role as a metabolite, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an antifungal agent and an antimicrobial agent. It is a naphthofuran, a member of phenols and a member of orthoquinones.


The molecule <smiles>O[C@@H]([C@H]1COC(=O)[C@@H]1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>O[C@@H]([C@H]1COC(=O)[C@@H]1Cc1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves Piper sanguineispicum. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as benzodioxoles .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC=CCC=CCC</smiles> is (2E,4Z,7Z,10Z,13Z)-hexadecapentaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-)  .


The molecule <smiles>C1=CN=CC=C1N</smiles> is an aromatic amine that is pyridine bearing a single amino substituent at position 4. An orphan drug in the US, it is used to improve walking in adults with multiple sclerosis. It has a role as an avicide, a potassium channel blocker and an orphan drug. It is an aromatic amine and an aminopyridine.


The molecule <smiles>CCCCCCCCC(O)CCCCC</smiles> <smiles>CCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetradecanol .


The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)[O-])O.[Na+]</smiles> is an organic sodium salt that is the sodium salt of mycophenolic acid. An immunosuppressant, it is widely used to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an immunosuppressive agent. It contains a mycophenolate.


The molecule <smiles>CC(=O)O[C@@H]([C@@H]1[C@H](COC1=O)C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>CC(=O)O[C@@H]([C@@H]1[C@H](COC1=O)C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves of  Piper sanguineispicum. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as benzodioxoles .


The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)[C@@H](CCC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A 2-hydroxyglutaryl-CoA(5-) that results from the removal of all five protons from the phosphate and carboxylic acid groups of (R)-2-hydroxyglutaryl-CoA; major species at pH 7.3. It is also related to or classified as 2-hydroxyglutaryl-CoA(5-)  .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCC=CCC=CCC=CCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCC=CCC=CCC=CCC</smiles> is (3E,7Z,10Z,13Z)-hexadecatetraenoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1=CC=C(C(=C1)[O-])[O-]</smiles> is a phenolate anion that is the conjugate base of catecholate(1-). It has a role as a plant metabolite. It is a conjugate base of a catecholate(1-).


The molecule <smiles>CCCCCCCCCC(O)CCCC</smiles> <smiles>CCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetradecanol .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC/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 trans-2-hexacosenoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-2-hexacosenoic acid. It is a conjugate acid of a trans-2-hexacosenoyl-CoA(4-).


The molecule <smiles>COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1</smiles> <smiles>COc1ccc(cc1OC)[C@@H](OC(C)=O)[C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1</smiles> is A  lignan isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as benzodioxoles .


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@@H](C[C@@]21[H])C#N)C(C)=O</smiles> is pregnenolone 16alpha-carbonitrile. Its functional parent is pregnenolone . It is also related to or classified as aliphatic nitrile  .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@H]4CO[C@H]([C@H]4C(C)C)[C@@]([H])(N(C)C1)[C@@]23C</smiles> is dendrobane. It is also related to or classified as sesquiterpene alkaloid , terpene alkaloid fundamental parent .


The molecule <smiles>CCCCCCCCCCC(O)CCC</smiles> <smiles>CCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 4. It has the role of plant metabolite . It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetradecanol .


The molecule <smiles>C#CC1(CCCCC1)OC(=O)N</smiles> is a carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid. A short-acting sedative-hypnotic, it was formerly used to treat insomnia. It has a role as a sedative. It is a carbamate ester and a terminal acetylenic compound.


The molecule <smiles>O[C@@H]([C@@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>O[C@@H]([C@@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as benzodioxoles .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of tetradecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a tetradecanoyl-AMP.


The molecule <smiles>CCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is tetradecane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as tetradecanol .


The molecule <smiles>C1=CC2=C(C=C1O)OC(=O)C(=C2O)C3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a hydroxycoumarin and a polyphenol. It derives from an asphodelin A.


The molecule <smiles>O[C@@H]([C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> <smiles>O[C@@H]([C@H]1COC(=O)[C@@H]1C(=O)c1ccc2OCOc2c1)c1ccc2OCOc2c1</smiles> is A lignan isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as gamma-lactone  . It is also related to or classified as benzodioxoles .


The molecule <smiles>[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O</smiles> <smiles>[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O</smiles> is isosorbide mononitrate. It has the role of vasodilator agent . It has the role of nitric oxide donor . It is also related to or classified as nitrate ester , glucitol derivative .


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> is A trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3. It is also related to or classified as dicarboxylic acid anion , nucleotide-sugar oxoanion .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> <smiles>C1=CC(=CC=C1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is pteropterin is a crystalline conjugate of folic acid, having general properties of a polypeptide. Pteropterin differs from folic acid in that it consists of three molecules of glutamic acid instead of one. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C(N=CC(=O)N1)O</smiles> is a pyrazine substituted by a hydroxy group at positions 2 and 5. It is a member of pyrazines and a diol.


The molecule <smiles>CCCCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>CCCCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with  nonan-2-ol.  Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has the role of antileishmanial agent . It has the role of plant metabolite . Its functional parent is nonan-2-ol . It is also related to or classified as alkyl caffeate ester  .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-N,N'-diacetylbacillosamine, having an anionic diphosphate function; major microspecies present at pH 7.3. It is a conjugate base of an UDP-N,N'-diacetylbacillosamine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(/C=C/CCCCCCCCC)O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(/C=C/CCCCCCCCC)O</smiles> is this compound belongs to the class of organic compounds known as phosphoethanolamines. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O)NC(=O)C)NC(=O)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a linear tetrasaccharide derivative consisting of beta-D-glucose, N-acetyl-alpha-D-fucosamine, N-acetyl-alpha-L-quinovosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->3) and (1->3). It forms an important epitope of the Proteus vulgaris O-specific polysaccharide. It has a role as an epitope.


The molecule <smiles>CCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>CCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with heptan-2-ol. It has been isolated from the leaves of Piper sanguineispicum. It has the role of plant metabolite . It is also related to or classified as alkyl caffeate ester  .


The molecule <smiles>[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O</smiles> <smiles>[H][C@@]12CC[C@H](C)CN1C[C@@]1([H])[C@]3(O)C[C@]45O[C@]6(O)[C@H](O)CC[C@@]4(C)[C@]6([H])CC[C@@]5([H])[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O</smiles> is A steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents. It has the role of insecticide . It is also related to or classified as steroid  .


The molecule <smiles>C(C[C@@H](C#N)O)CCCCCC</smiles> <smiles>C(C[C@@H](C#N)O)CCCCCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/doi:10.1016/s0040-4039(00)74084-6). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C#CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of L-propargylglycine. The major species at pH 7.3. It has a role as an antimicrobial agent. It is a tautomer of a L-propargylglycine.


The molecule <smiles>CCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> <smiles>CCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with  2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has the role of antileishmanial agent . It has the role of plant metabolite . Its functional parent is pentan-2-ol . It is also related to or classified as alkyl caffeate ester  .


The molecule <smiles>C[N+](C)(C)c1ccc(cc1)[N+]#N</smiles> <smiles>C[N+](C)(C)c1ccc(cc1)[N+]#N</smiles> is an aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another. It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as aromatic diazonium ion .


The molecule <smiles>[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12</smiles> <smiles>[H][C@@]12C[C@H](CC)[C@H](CC)CN1CC[C@@]21CNc2ccccc12</smiles> is corynoxan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>Cl[Os--](Cl)(Cl)(Cl)(Cl)#N</smiles> <smiles>Cl[Os--](Cl)(Cl)(Cl)(Cl)#N</smiles> is pentachloro(nitrido)osmate(2-). It is also related to or classified as osmium coordination entity , chlorometallate anion .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)C=O</smiles> is a member of the class of indoles that is glyoxal in which one of the hydrogens has been replaced by an indol-3-yl group. It is a member of indoles, a 2-oxo aldehyde and an aromatic ketone. It derives from a glyoxal.


The molecule <smiles>C(C[C@@H](C#N)O)CCC</smiles> <smiles>C(C[C@@H](C#N)O)CCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/doi:10.1016/s0040-4039(00)74084-6). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides.


The molecule <smiles>[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O</smiles> <smiles>[H][C@]12OC[C@H](O[N+]([O-])=O)[C@@]1([H])OC[C@H]2O[N+]([O-])=O</smiles> is isosorbide dinitrate. It has the role of vasodilator agent . It has the role of nitric oxide donor . It is also related to or classified as nitrate ester , glucitol derivative .


The molecule <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(C)C</smiles> <smiles>O([C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(C)C</smiles> is 1-O-isopropyl-beta-D-glucopyranoside. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>CCC(C)CCO</smiles> is a primary alcohol that is pentanol substituted by a methyl group at position 3. It has a role as a plant metabolite.


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O</smiles> is a member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monosodium salt is the biological stain 'lissamine flavine FF'. It is a benzoisoquinoline, an arenesulfonic acid, an aromatic amine and a dicarboximide. It is a conjugate acid of a lissamine flavine FF(1-).


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CCCC=CCC=CCCCCC</smiles> is (5Z,8Z)-tetradecadienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-)  .


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


The molecule <smiles>C(C[C@@H](C#N)O)C</smiles> <smiles>C(C[C@@H](C#N)O)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Hevea brasiliensis (https://doi.org/doi:10.1016/s0040-4039(00)74084-6). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a beta-D-galactoside, a monosaccharide derivative, a trihydroxyflavone, a glycosyloxyflavone and a member of flavonols. It derives from a kaempferol.


The molecule <smiles>C[C@H]1CC[C@@H]([C@H](O)C1)C(C)=C</smiles> <smiles>C[C@H]1CC[C@@H]([C@H](O)C1)C(C)=C</smiles> is neo-isopulegol, rel-. It has the role of metabolite . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> <smiles>CCN(CC)c1ccc2c(-c3cc(ccc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is the 6-isomer of rhodamine B isothiocyanate. It has the role of fluorochrome . It is also related to or classified as rhodamine B isothiocyanate .


The molecule <smiles>COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C</smiles> <smiles>COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C</smiles> is (3R,5S)-3,5-dihydroxyhept-6-enoic acid in which the (7E)-hydrogen is substituted by a 4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl group. Formerly used (as its sodium salt) to lower cholesterol and prevent cardiovascular disease, it was withdrawn from the market worldwide in 2001 following reports of a severe form of muscle toxicity. It is a conjugate acid of cerivastatin(1-) . It is also related to or classified as pyridines , dihydroxy monocarboxylic acid , statin (synthetic) .


The molecule <smiles>[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N</smiles> <smiles>[K+].[K+].Cl[Os--](Cl)(Cl)(Cl)(Cl)#N</smiles> is potassium pentachloro(nitrido)osmate(2-). It is also related to or classified as potassium salt , chlorometallate salt .


The molecule <smiles>C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of phenanthrolines that is 4,7-diphenyl-1,10-phenanthroline carrying two additional sulfo substituents at positions 4' and 4'' It has a role as an iron chelator. It is a member of phenanthrolines and an arenesulfonic acid. It derives from a hydride of a 4,7-diphenyl-1,10-phenanthroline.


The molecule <smiles>C=1(C=COC1)[C@H](O)C#N</smiles> <smiles>C=1(C=COC1)[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)[O-]</smiles> is the anion of cephapirin obtained by removal of a proton form the carboxylic acid group. It is a conjugate base of a cephapirin.


The molecule <smiles>C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@H]([C@H](O)C1)C(C)=C</smiles> is isopulegol. It has the role of metabolite . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> <smiles>[Cl-].CCN(CC)c1ccc2c(-c3ccc(cc3C(O)=O)N=C=S)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is the 5-isomer of rhodamine B isothiocyanate. It has the role of fluorochrome . It is also related to or classified as rhodamine B isothiocyanate .


The molecule <smiles>[NH2-]</smiles> is a nitrogen hydride and a monovalent inorganic anion. It is a conjugate base of an ammonia. It is a conjugate acid of a hydridonitrate(2-).


The molecule <smiles>C1=C2OCOC2=CC(=C1)[C@H](O)C#N</smiles> <smiles>C1=C2OCOC2=CC(=C1)[C@H](O)C#N</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC/C=C/CC/C=C/C=C/CCCCCCCC(=O)O</smiles> is any octadecatrienoic acid with three double bonds at positions 9, 11 and 15. It is a conjugate acid of a 9,11,15-octadecatrienoate.


The molecule <smiles>CC(CCOC(C)=O)CCC=C(C)C</smiles> <smiles>CC(CCOC(C)=O)CCC=C(C)C</smiles> is A monoterpenoid that is the acetate ester of citronellol. It has been isolated from Citrus hystrix. It has the role of plant metabolite . Its functional parent is citronellol .  It is also related to or classified as acetate ester  . It is also related to or classified as monoterpenoid .


The molecule <smiles>COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C</smiles> <smiles>COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has the role of agrochemical . Its functional parent is D-alanine . It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate  . It is also related to or classified as D-alanine derivative , acylamino acid fungicide , anilide fungicide .


The molecule <smiles>CC1CCC2C(C1)C2(C)C</smiles> <smiles>CC1CCC2C(C1)C2(C)C</smiles> is A carbobicyclic compound that is bicyclo[4.1.0]heptane substituted by methyl groups at positions 3, 7 and 7. It is also related to or classified as monoterpene  . It is also related to or classified as terpenoid fundamental parent , carbobicyclic compound .


The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCC=CCC=CCCCCC</smiles> <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCC=CCC=CCCCCC</smiles> is (2E,7Z,10Z)-hexadecatrienoyl-CoA(4-). It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>C1[C@@H](CN=C1C(=O)O)O</smiles> is a 4-hydroxy-1-pyrroline-2-carboxylic acid in which the 4-hydroxy group has S-configuration. It is a conjugate acid of a (S)-4-hydroxy-1-pyrroline-2-carboxylate.


The molecule <smiles>C1([C@@H](C#N)O)CCCCC1</smiles> <smiles>C1([C@@H](C#N)O)CCCCC1</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively. It has a role as a plant metabolite.


The molecule <smiles>[H][C@]12C[C@H](CC[C@]1(C)CCC[C@]2(C)O)C(C)(C)O</smiles> <smiles>[H][C@]12C[C@H](CC[C@]1(C)CCC[C@]2(C)O)C(C)(C)O</smiles> is (+)-4-epi-cryptomeridiol. It has the role of metabolite . It is also related to or classified as eudesmane sesquiterpenoid .


The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N</smiles> <smiles>C[N+](C)(C)CCOP(O)(=O)Oc1ccc(cc1)[N+]#N</smiles> is A phosphocholine carrying an O-(4-diazoniophenyl) substituent. It is also related to or classified as phosphocholines , aromatic diazonium ion .


The molecule <smiles>[H][C@@](\N=C1CC(O)(CO)CC(NCC(O)=O)=C\1OC)([C@H](C)O)C(O)=O</smiles> <smiles>[H][C@@](\N=C1CC(O)(CO)CC(NCC(O)=O)=C\1OC)([C@H](C)O)C(O)=O</smiles> is porphyra-334. It is also related to or classified as ketimine  . It is also related to or classified as mycosporine-like amino acid .


The molecule <smiles>S(OC=1C=C2OC(C3=CC(O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> <smiles>S(OC=1C=C2OC(C3=CC(O)=C(OC)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 4'-methyl ether 7-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]C(=O)C1CCCCC1</smiles> <smiles>[H]C(=O)C1CCCCC1</smiles> is an aliphatic aldehyde that is cyclohexane substituted by a formyl group at position 1. It has the role of plant metabolite . It is also related to or classified as carbocyclic compound , aliphatic aldehyde .


The molecule <smiles>CC(=O)C(C(=O)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-hydroxy-2,4-pentanedione 5-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-2,4-dioxopentyl phosphate.


The molecule <smiles>CC(C)=CCC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>CC(C)=CCC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12</smiles> is bergomottin. It has the role of metabolite . It is also related to or classified as furanocoumarin .


The molecule <smiles>Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br</smiles> <smiles>Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3cc(ccc23)N=C=S)c1Br</smiles> is the 2',4',5',7'-tetrabromo-5-isothiocyanato derivative of fluorescein; exhibits phosphorescence with an emission maximum at ~680 nm. Its functional parent is fluorescein (lactone form) . It is also related to or classified as organobromine compound  . It is also related to or classified as isothiocyanate  .


The molecule <smiles>c1cocn1</smiles> <smiles>c1cocn1</smiles> is A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is also related to or classified as mancude organic heteromonocyclic parent , 1,3-oxazoles , monocyclic heteroarene .


The molecule <smiles>C1CC2C1C3C2C4C3CCC(C4)CCCCCCCCOC(CO)CO</smiles> <smiles>C1CC2C1C3C2C4C3CCC(C4)CCCCCCCCOC(CO)CO</smiles> is A 2-alkylglycerol in which glycerol is linked to 8-[3]-ladderane-octanyl via an ether-bond at position 2. Glycerols, substituted by ladderanes are core lipids of anammox bacteria. It is also related to or classified as 2-alkylglycerol  . It is also related to or classified as ladderane .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O</smiles> is 6-azauridine. It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of drug metabolite . It is also related to or classified as N-glycosyl-1,2,4-triazine .


The molecule <smiles>C(=C/[C@@H](C#N)O)\CCC</smiles> <smiles>C(=C/[C@@H](C#N)O)\CCC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC(=CCC1=CC2=C(C=C1O)OC3=C2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C</smiles> is a member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a polyphenol, a member of coumestans and an aromatic ether.


The molecule <smiles>C\C(CC[C@@H](O)C(C)(C)O)=C/COc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>C\C(CC[C@@H](O)C(C)(C)O)=C/COc1c2ccoc2cc2oc(=O)ccc12</smiles> is (R)-(+)-6',7'-dihydroxybergamottin. It has the role of metabolite . It is also related to or classified as furanocoumarin .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino pentasaccharide comprising lacto-N-neotetraose having an alpha-N-acetylneuraminyl residue attached at the 6-position of the galactosyl residue at the non-reducing end. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CNC1=NC(=NC=C1Cl)NC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC</smiles> is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 4-{[5-chloro-4-(methylamino)pyrimidin-2-yl]amino}-3-methoxybenzoic acid with the amino group of morpholine. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, a monocarboxylic acid amide, an organochlorine compound, a secondary amino compound and an aromatic ether.


The molecule <smiles>C(=C/[C@@H](C#N)O)\C</smiles> <smiles>C(=C/[C@@H](C#N)O)\C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC(=O)CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O</smiles> is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a heptaketide, a member of isocoumarins, a member of phenols, a beta-diketone and a methyl ketone.


The molecule <smiles>COC(C)(C)[C@H](O)CC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>COC(C)(C)[C@H](O)CC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12</smiles> is (R)-(+)-6'-hydroxy-7'-methoxybergamottin. It has the role of metabolite . It is also related to or classified as furanocoumarin .


The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(O)c2o1</smiles> <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(O)c2o1</smiles> is A tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has the role of metabolite . Its functional parent is apigenin . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>CC1C(OC(=O)C2C1(OC3(C2C4=COC(=CC4=C(C3=O)Cl)/C=C/C(C)C(C)O)C)O)C</smiles> is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has a role as a Chaetomium metabolite. It is an enone, a lactol, a delta-lactone, an organochlorine compound and an organic heterotetracyclic compound.


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


The molecule <smiles>CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12</smiles> <smiles>CC1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12</smiles> is (+)-oxypeucedanin. It has the role of metabolite . It is also related to or classified as furanocoumarin .


The molecule <smiles>C=C[C@@H](C#N)O</smiles> <smiles>C=C[C@@H](C#N)O</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-chlorophenyl)amino group. Used (as its lysine salt) for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a platelet aggregation inhibitor, a vasodilator agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organochlorine compound. It derives from a nicotinic acid. It is a conjugate acid of a clonixin(1-).


The molecule <smiles>[Ca++].[O-]C(=O)C([O-])=O</smiles> <smiles>[Ca++].[O-]C(=O)C([O-])=O</smiles> is the calcium salt of oxalic acid, which in excess in the urine may lead to formation of oxalate calculi (kidney stones). It is also related to or classified as organic calcium salt .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C</smiles> <smiles>[H][C@@]12CC[C@@]3([H])C(C)(C)CCC[C@]3(C)[C@@]1([H])CC[C@@H](C2)C(C)C</smiles> is abietane. It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)O)CCC)O</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)O)CCC)O</smiles> is Frenolicin D. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>CNCCc1ccccn1</smiles> <smiles>CNCCc1ccccn1</smiles> is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has the role of vasodilator agent . It has the role of H1-receptor agonist . It is also related to or classified as aminoalkylpyridine , secondary amino compound .


The molecule <smiles>CC([C@@H](C#N)O)(C)C</smiles> <smiles>CC([C@@H](C#N)O)(C)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)OCCCCO)O)C</smiles> is a hydroxycalciol that is calcitriol with a 4-hydroxybutoxy group at position 2. It has a role as a metabolite. It is a member of D3 vitamins, a hydroxycalciol and a tetrol. It derives from a calcitriol.


The molecule <smiles>CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@H]1O</smiles> <smiles>CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@H]1O</smiles> is citrusoside D. It has the role of metabolite . It is also related to or classified as lipopolysaccharide  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OCC=C)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](OP(O)(O)=O)[C@H]1O)(OCC=C)C(O)=O)[C@H](O)CO</smiles> is the 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid . It is also related to or classified as monocarboxylic acid , aldooctose phosphate , carbohydrate acid derivative .


The molecule <smiles>c1cnoc1</smiles> <smiles>c1cnoc1</smiles> is A monocyclic heteroarene with a structure consisting of a 5-membered ring containing three carbon atoms and an oxygen and nitrogen atom adjacent to each other. It is the parent of the class of  isoxazoles.  It is also related to or classified as isoxazoles  . It is also related to or classified as mancude organic heteromonocyclic parent , monocyclic heteroarene .


The molecule <smiles>CCCCCCCCCCCCCCCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCC[N+](C)(C)C</smiles> is A quaternary ammonium ion in which the substituents on nitrogen are one hexadecyl and three methyl groups. It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)N)S</smiles> is a dipeptide consisting of glycine having an L-cysteinyl attached to its alpha-amino group. It is an intermediate metabolite in glutathione metabolism. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a tautomer of a L-cysteinylglycine zwitterion.


The molecule <smiles>CC([C@@H](C#N)O)C</smiles> <smiles>CC([C@@H](C#N)O)C</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F</smiles> is a N-arylpiperazine that is piperazine substituted by a 3-(trifluoromethyl)phenyl group at position 1. A serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist. It is a member of (trifluoromethyl)benzenes and a N-arylpiperazine.


The molecule <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(C)O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O[C@H](COc2c3ccoc3cc3oc(=O)ccc23)C(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is citrusoside C. It has the role of metabolite . It is also related to or classified as lipopolysaccharide  .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OCC=C)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1OP(O)(O)=O)(OCC=C)C(O)=O)[C@H](O)CO</smiles> is the 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid . It is also related to or classified as monocarboxylic acid , aldooctose phosphate , carbohydrate acid derivative .


The molecule <smiles>CC1O[C@@]2(CS1)CN1CCC2CC1</smiles> <smiles>CC1O[C@@]2(CS1)CN1CCC2CC1</smiles> is cevimeline. It has the role of muscarinic agonist . It is also related to or classified as quinuclidines , oxathiolane .


The molecule <smiles>C[C@H](CCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is valeric acid in which the 4-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a short-chain fatty acid and a 4-hydroxy monocarboxylic acid. It derives from a valeric acid.


The molecule <smiles>C(C[C@@H](C#N)O)CC</smiles> <smiles>C(C[C@@H](C#N)O)CC</smiles> is optically active cyanohydrin that can be produced using the (S)-hydroxynitrile lyase from Manihot esculenta (https://doi.org/doi:10.1002/anie.199604371). It is also related to or classified as cyanohydrin  .


The molecule <smiles>C([C@@H](C(=O)[O-])O)C(=O)[O-]</smiles> is an optically active form of malate having (S)-configuration. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-malic acid. It is an enantiomer of a (R)-malate(2-).