The molecule <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O</smiles> <smiles>[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O</smiles> is fructosylglycine. It has the role of human metabolite . It is a conjugate acid of fructosylglycinate . It is also related to or classified as fructosamine  . It is also related to or classified as glycine derivative , glyco-amino acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O</smiles> is 1-palmitoylglycerone 3-phosphate. Its functional parent is dihydroxyacetone . It is a conjugate acid of 1-palmitoylglycerone 3-phosphate(2-) . It is also related to or classified as 1-acylglycerone 3-phosphate  .


The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C</smiles> is a 2-trans-abscisic acid with (S)-configuration at the chiral centre. It is a conjugate acid of a (S)-2-trans-abscisate. It is an enantiomer of a (R)-2-trans-abscisic acid.


The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@H]7O[C@@H]([C@H](O[C@H]8O[C@H]([C@H](O)[C@H](C8)O)C)CC7)C)C)CC5)C)C(=O)C[C@@](O)(C)C4)O</smiles> <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@H]7O[C@@H]([C@H](O[C@H]8O[C@H]([C@H](O)[C@H](C8)O)C)CC7)C)C)CC5)C)C(=O)C[C@@](O)(C)C4)O</smiles> is Langkocycline A2.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O)O</smiles> is a 3-hydroxytetradecanoic acid that has R configuration at position 3. It plays an intermediate role in fatty acid biosynthesis. It is a 3-hydroxytetradecanoic acid and a (3R)-3-hydroxy fatty acid. It derives from a tetradecanoic acid. It is a conjugate acid of a (R)-3-hydroxytetradecanoate. It is an enantiomer of a (S)-3-hydroxytetradecanoic acid.


The molecule <smiles>C1=CC(=CC=C1/C=C\\C2=C3[C@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (2S,3R)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3S)-cis-epsilon-viniferin.


The molecule <smiles>C1(C=C(C(C(=C1)Cl)=O)O)=O</smiles> <smiles>C1(C=C(C(C(=C1)Cl)=O)O)=O</smiles> is A member of the class of monohydroxy-1,4-benzoquinones that is 1,4-benzoquinone which is substituted by a chloro group and hydroxy group at positions 2 and 6, respectively. It is a conjugate acid of 2-chloro-6-hydroxy-1,4-benzoquinone(1-) . It is also related to or classified as organochlorine compound  . It is also related to or classified as monohydroxy-1,4-benzoquinones  .


The molecule <smiles>CC[C@H](CO)O</smiles> is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.


The molecule <smiles>O=C1OCC2C=C(C34OC5C(C)C(C3C(C=CC4CC(C(OC2C(O)COC=CC6=C(CC1)C(=O)OC6=O)=O)OC)C5)O)C</smiles> <smiles>O=C1OCC2C=C(C34OC5C(C)C(C3C(C=CC4CC(C(OC2C(O)COC=CC6=C(CC1)C(=O)OC6=O)=O)OC)C5)O)C</smiles> is Coloradocin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


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


The molecule <smiles>C1=CC(=CC=C1C(C(=O)/C=C\\C(=C(\\C(=O)O)/[O-])\\Cl)C(Cl)(Cl)Cl)Cl</smiles> is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a mouse metabolite. It derives from an octa-2,4-dienoate.


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


The molecule <smiles>[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 8-[2-(4-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}piperidin-1-yl)-2-oxoethoxy]pyrene-1,3,6-trisulfonic acid. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1</smiles> <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1</smiles> is A maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid. It has the role of phenothiazine antipsychotic drug . It is also related to or classified as maleate salt .


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1)CO</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1)CO</smiles> is Nigerasperone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)(Oc1ccc(Cl)cc1)C(O)=O</smiles> <smiles>CC(C)(Oc1ccc(Cl)cc1)C(O)=O</smiles> is A monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has the role of herbicide . It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of anticholesteremic drug . It has the role of PPARalpha agonist . It has the role of marine xenobiotic metabolite . Its functional parent is isobutyric acid . It is also related to or classified as monocarboxylic acid , aromatic ether , monochlorobenzenes .


The molecule <smiles>C1=CC(=CC=C1CC(=O)C(=O)O)O</smiles> is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite. It is an oxo carboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)pyruvate.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding alpha-D-galactopyranosyl derivative. It derives from a melibiose.


The molecule <smiles>COc1cc(cc(OC)c1O)C(C)=O</smiles> <smiles>COc1cc(cc(OC)c1O)C(C)=O</smiles> is A member of the class of  acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of peripheral nervous system drug . It has the role of anti-asthmatic drug . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as acetophenones , dimethoxybenzene .


The molecule <smiles>CCCCCCC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group.


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]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is an amino sugar, an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@@H](O)CNC(=O)C)CC(C)C)CC=2C1=C(O)C=CC2</smiles> <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@@H](O)CNC(=O)C)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is Bacillcoumacin B. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F</smiles> <smiles>CN1[C@@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NCC(F)(F)F</smiles> is N-[(2S,4aR,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)O)/O1</smiles> is an octadecanoid that is (9Z,11Z,15Z)-octadecatrienoic acid having an epoxy group located across positions 12 and 13. It is an octadecanoid, a long-chain fatty acid, a polyunsaturated fatty acid and an epoxy fatty acid. It is a conjugate acid of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoate.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(O)CCC(CC(O)=O)C(C)=C</smiles> <smiles>CC(O)CCC(CC(O)=O)C(C)=C</smiles> is A branched-chain hydroxy fatty acid consisting of heptanoic acid with an isopropenyl group at the 3-position and the hydroxy group at the 6-position. It is a conjugate acid of 6-hydroxy-3-isopropenylheptanoate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy fatty acid , branched-chain fatty acid .


The molecule <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)CC)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)CC)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide I. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> <smiles>C1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3S,4R)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[F]</smiles> <smiles>[F]</smiles> is fluorine atom. It has the role of micronutrient . It is also related to or classified as halogen  .


The molecule <smiles>CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a iridoid monoterpenoid glycoside isolated from Galium verum. It has a role as a metabolite. It is an iridoid monoterpenoid, a beta-D-glucoside, a monosaccharide derivative, an acetate ester and a gamma-lactone.


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus. It has a role as a sweetening agent and a plant metabolite. It is a beta-D-glucoside, a tetracyclic diterpenoid, a bridged compound and a steviol glycoside. It derives from a steviol.


The molecule <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(=C4C(O)=C5C3=CC(=O)C=C5OC)O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(=C4C(O)=C5C3=CC(=O)C=C5OC)O)C)C6=CC(OC)=CC(=C6C2O)OC</smiles> is 8'-O-demethylnigerone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CCOCC3)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[4-oxanyl(oxo)methyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3</smiles> is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an agrochemical. It is a quinoxaline acaricide, a quinoxaline antifungal agent and a dithioloquinoxaline.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a polyunsaturated fatty acid anion and a tetracosatetraenoate. It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid.


The molecule <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> <smiles>CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O</smiles> is clavulone IV. It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as clavulone .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)c3ccc(=O)oc3)[C@@]1(C)CC[C@H](O)C2</smiles> is A 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has the role of antineoplastic agent . It has the role of cardiotonic drug . It has the role of anti-inflammatory agent . It has the role of animal metabolite . Its functional parent is bufanolide . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 14beta-hydroxy steroid .


The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)O)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of resorcinols.


The molecule <smiles>[H]C(=O)c1cccc(C)c1O</smiles> <smiles>[H]C(=O)c1cccc(C)c1O</smiles> is A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen ortho- to the hydroxy group is substituted by a methyl group. Its functional parent is salicylaldehyde .  It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes .


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


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 3, 4 and 6 and the two diphospho groups at positions 1 and 5. It derives from a myo-inositol.


The molecule <smiles>CCCN(C(=O)C(NC(=O)C1=CC=CC=C1)CCC(=O)OCCCN2CCN(CC2)CCOC(=O)CC3=C(N(C4=C3C=C(C=C4)OC)C(=O)C5=CC=C(C=C5)Cl)C)CCC.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a proglumetacin.


The molecule <smiles>CC(O)CCC(CC([O-])=O)C(C)=C</smiles> <smiles>CC(O)CCC(CC([O-])=O)C(C)=C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one. It is also related to or classified as branched-chain fatty acid anion , hydroxy fatty acid anion .


The molecule <smiles>CCC(C(O)C(O)=O)C(O)=O</smiles> <smiles>CCC(C(O)C(O)=O)C(O)=O</smiles> is the 2-hydroxy-3-ethyl derivative of succinic acid. Its functional parent is succinic acid . It is a conjugate acid of 3-ethylmalate(2-) . It is also related to or classified as 2-hydroxydicarboxylic acid .


The molecule <smiles>COc1cccc(C([O-])=O)c1N</smiles> <smiles>COc1cccc(C([O-])=O)c1N</smiles> is an aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid. It has the role of mammalian metabolite . Its functional parent is anthranilate . It is also related to or classified as aminobenzoate .


The molecule <smiles>CC1=C2CC(=O)OC(C2=CC[C@]3([C@H]1C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C</smiles> is a meroterpenoid found in Penicillium rubrum. It has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor, an antineoplastic agent and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a tertiary alcohol, a methyl ester, a beta-diketone and a tertiary alpha-hydroxy ketone.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OP(=O)(O)OP(=O)(O)OC/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)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)NC(=O)C)CO)O)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).


The molecule <smiles>Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is also related to or classified as polychlorobiphenyl , pentachlorobenzenes .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)O</smiles> is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has a role as a human metabolite and a bacterial metabolite. It is a conjugate acid of an indole-3-carboxylate.


The molecule <smiles>O=C1OC2=C3C(C(=O)C(=CC3=C1C4=CC=C(O)C=C4)C5OC(C(O)C(C5)OC6OC(C(OC7OC(C(=O)CC7)C)CC6)C)C)=C(O)C8=C2[C@@]9(O)C(=O)C[C@@](OC%10OC(C(OC%11OC(C(=O)CC%11)C)CC%10)C)(C)C[C@@]9(O)C=C8</smiles> <smiles>O=C1OC2=C3C(C(=O)C(=CC3=C1C4=CC=C(O)C=C4)C5OC(C(O)C(C5)OC6OC(C(OC7OC(C(=O)CC7)C)CC6)C)C)=C(O)C8=C2[C@@]9(O)C(=O)C[C@@](OC%10OC(C(OC%11OC(C(=O)CC%11)C)CC%10)C)(C)C[C@@]9(O)C=C8</smiles> is Grincamycin F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-12116. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is a linear tetrapyrrole, a dicarboxylic acid, an arenecarbaldehyde and an aromatic ketone. It is a conjugate acid of a mycobilin a(2-).


The molecule <smiles>NC(=N)NCCC(O)=O</smiles> <smiles>NC(=N)NCCC(O)=O</smiles> is A guanidine compound bearing an N-(2-carboxyethyl) substituent. It is a creatine analogue that has been found to decreases plasma glucose levels. It has the role of hypoglycemic agent . Its functional parent is propionic acid . It is also related to or classified as guanidines .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(=O)O)COP(=O)(O)O)O</smiles> is a nucleoside monophosphate analogue that is 2'-deoxyuridine-5'-monophosphate in which the hydrogen at position 5 on the uracil ring is replaced by a carboxy group. It has a role as a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue, an aromatic carboxylic acid and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It derives from a dUMP.


The molecule <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)N3CCCC3</smiles> <smiles>CCCN(CCC)C1=NC(=NC2=CC=CC=C21)N3CCCC3</smiles> is A member of the class of quinazolines that is quinazoline which is substituted by a pyrrolidin-1-yl group and a dipropylnitrilo group at positions 2 and 4, respectively. It is also related to or classified as pyrrolidines , quinazolines , tertiary amino compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-12110. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C=2C(=C(O)C3=C(OC)C=C(C=C3C2)OC)CO[C@H]1C</smiles> <smiles>O=C1C=2C(=C(O)C3=C(OC)C=C(C=C3C2)OC)CO[C@H]1C</smiles> is (3S)-10-hydroxy-7,9-dimethoxy-3-methyl-1H-benzo[g]isochromen-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC</smiles> is a benzamide obtained by formal condensation of the carboxy group of 2,6-dimethoxybenzoic acid and the amino group of 3-(3-methylpentan-3-yl)-1,2-oxazol-5-amine. It has a role as a herbicide and a cellulose synthesis inhibitor. It is a member of isoxazoles and a member of benzamides.


The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)(C)C)C</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by an acetyloxy group at position 3 and a carboxy group at position 28. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and an acetate ester. It derives from a hydride of an oleanane.


The molecule <smiles>CC1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O</smiles> <smiles>CC1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O</smiles> is Demethyl-desacetyl-rifamycin S. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1C)C[C@H](C2)O</smiles> <smiles>O=C1N2[C@H](C(=O)N[C@H]1C)C[C@H](C2)O</smiles> is Cyclo-(L-Ala-trans-4-hydroxy-L-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is N-[(5R,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>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)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N</smiles> is a primary fatty amide resulting from the formal condensation of the carboxy group of erucic acid with ammonia. It is commonly used as a slip additive in the plastic manufacturing industry. It has a role as a human metabolite, a rat metabolite, a mammalian metabolite, a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from an erucic acid.


The molecule <smiles>C[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F</smiles> is an indolecarboxamide obtained by formal condensation of the carboxy group of 6-chloro-3-[(dimethylamino)(oxo)acetyl]-1-methylindole-5-carboxylic acid with the secondary amino group of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine. It is a potent inhibitor of MAPK and exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a N-acylpiperazine, a N-alkylpiperazine, an aromatic amide, a member of monofluorobenzenes, a chloroindole, an indolecarboxamide, a dicarboxylic acid diamide and an aromatic ketone.


The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> <smiles>C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O</smiles> is Demethyl-desacetyl-rifamycin SV. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O</smiles> <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(N[C@H](C(N[C@H](C(N4[C@H](C(N[C@@H](CC=5C=CC(=CC5)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O)=O)CCC4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O</smiles> is A 13 amino acid peptide hormone which is found in the central nervous system and the gastrointestinal tract. It behaves as a neurotransmitter in the brain, as a hormone in the gut, and also as a neuromodulator. It is implicated in the pathophysiology of several CNS disorders (including schizophrenia, Parkinson's disease, drug abuse, pain, cancer, inflammation, eating disorders and central control of blood pressure) due to its association with a wide variety of neurotransmitter systems such as dopaminergic, sertonergic, glutamatergic, GABAergic, and cholinergic systems. It has the role of neurotransmitter . It has the role of mitogen . It has the role of vulnerary . It has the role of human metabolite . It is also related to or classified as peptide hormone .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.


The molecule <smiles>COc1cc(ccc1O)C(O)C(O)=O</smiles> <smiles>COc1cc(ccc1O)C(O)C(O)=O</smiles> is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has the role of human metabolite . Its functional parent is mandelic acid . It is a conjugate acid of vanillylmandelate . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , 2-hydroxy monocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is pentadecanoic acid substituted by a hydroxy group at position 2. It has a role as a fungal metabolite. It derives from a pentadecanoic acid.


The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C</smiles> is a member of the class of benzoquinones that is p-benzoquinone in which the hydrogens are substituted by three methyl groups and a 12-hydroxydodeca-5,10-diyn-1-yl group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a primary alcohol, an acetylenic compound and a member of 1,4-benzoquinones.


The molecule <smiles>Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1</smiles> <smiles>Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1</smiles> is amfenac in which the the hydrogen at the 4 position of the benzoyl group is substituted by bromine. It is used for the management of ocular pain and treatment of postoperative inflammation in patients who have undergone cataract extraction. It was withdrawn from the US market in 1998, following concerns over off-label abuse and hepatic failure. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . Its functional parent is amfenac . It is a conjugate acid of bromfenac(1-) .   It is also related to or classified as organobromine compound  . It is also related to or classified as benzophenones , aromatic amino acid , substituted aniline .


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


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


The molecule <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-histidine and L-proline residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](C[C@H]3C[C@@H](O)[C@H](O)CC3)C)CC[C@@H](C=CCCC=CC([C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)C)=O)C)CCCC2</smiles> is Antascomicin A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C.CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C.OS(=O)(=O)O</smiles> is a peptide sulfate salt obtained by combining leupeptin with 0.5 molar equivalents of sulfuric acid. It has a role as a calpain inhibitor, a cathepsin B inhibitor, an EC 3.4.21.4 (trypsin) inhibitor and a serine protease inhibitor.


The molecule <smiles>CC1=CC(=NN1CC(=O)N2CCC(CC2)C3=NC(=CS3)C4=NO[C@@H](C4)C5=C(C=CC=C5F)F)C(F)(F)F</smiles> is a 1-(4-{4-[5-(2,6-difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidin-1-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanone that has S configuration at position 5 of the 4,5-dihydro-1,2-oxazole ring. It is an enantiomer of a (R)-oxathiapiprolin.


The molecule <smiles>CC(C)(N)Cc1ccccc1</smiles> <smiles>CC(C)(N)Cc1ccccc1</smiles> is phentermine. It has the role of central nervous system stimulant . It has the role of central nervous system drug . It has the role of sympathomimetic agent . It has the role of adrenergic agent . It has the role of dopaminergic agent . It has the role of appetite depressant . It is also related to or classified as primary amine  .


The molecule <smiles>C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(O)=O</smiles> <smiles>C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of L-pyrrolysine, obtained by deprotonation of the alpha-amino group. It is a conjugate acid of L-pyrrolysine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>S(CC[C@H]1NC(=O)[C@H]2CCCN2C1=O)C</smiles> <smiles>S(CC[C@H]1NC(=O)[C@H]2CCCN2C1=O)C</smiles> is Cyclo-(L-Pro-L-Met). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been glycosylated by an alpha-L-threo-hex-4-enopyranosiduronic acid group. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a phosphatidylserine 36:1 that is the conjugate base of 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine.


The molecule <smiles>CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC</smiles> is Di-n-decyl phthalate.  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=C(OC)C=C3C(=C2O)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is Isonigerone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)C12CCC(O1)(CC2)C</smiles> is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane.


The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin.


The molecule <smiles>CC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a short-chain (3S)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxypentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxypentanoyl-CoA.


The molecule <smiles>C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=CC1O)=O)=O)O</smiles> <smiles>C=1C(=C2C(C3=C(C=C(O)C(C([O-])=O)=C3C)C(C2=CC1O)=O)=O)O</smiles> is A monocarboxylic acid that is the conjugate base of  laccaic acid D, obtained from the 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@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(NC1=C(O)C=CC(=C1)COCC2=CC(NC(=O)C)=C(O)C=C2)C</smiles> <smiles>O=C(NC1=C(O)C=CC(=C1)COCC2=CC(NC(=O)C)=C(O)C=C2)C</smiles> is Venezueline F. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>OP1(=O)OP(=O)(OP(=O)(O1)O)O</smiles> is the cyclic anhydride of triphosphoric acid. It is a phosphorus oxoacid, an inorganic heterocyclic compound and a cyclic phosphorus acid anhydride. It is a conjugate acid of a cyclotriphosphate(3-).


The molecule <smiles>[C@]12(CCC(=CC1)C)[C@H](CC[C@H]2C)C(=C)C</smiles> <smiles>[C@]12(CCC(=CC1)C)[C@H](CC[C@H]2C)C(=C)C</smiles> is A spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4R,5S isomer).  It is also related to or classified as sesquiterpene  . It is also related to or classified as spiro compound .


The molecule <smiles>COC1=CC=C(C=C1)C=O</smiles> is a member of the class of benzaldehydes consisting of benzaldehyde itself carrying a methoxy substituent at position 4. It has a role as an insect repellent, a human urinary metabolite, a plant metabolite and a bacterial metabolite.


The molecule <smiles>CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1</smiles> <smiles>CC(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(CCO)CC3)c2c1</smiles> is A member of the class of  phenothiazines that is 10H-phenothiazine substituted by a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at the nitogen atom and an acetyl group at position 2. It has the role of phenothiazine antipsychotic drug . Its functional parent is 10H-phenothiazine . It is also related to or classified as phenothiazines , N-(2-hydroxyethyl)piperazine , N-alkylpiperazine .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN=C=O</smiles> is the isocyanate that is methane modified by a single isocyanato substituent. It has a role as an apoptosis inducer and an allergen.


The molecule <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> <smiles>O=C1C=2OC([C@H]3C[C@H](OC(=O)C)[C@@H](C[C@H]3C2C(=O)C=4C1=C(O)C(=C(O)C4)C(C=C)(CO)C)C)(C)C</smiles> is JBIR-79. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COC(=O)C1=CC(=C(C(=C1)O)O)O</smiles> is a gallate ester obtained by the formal condensation of gallic acid with methanol. It exhibits anti-oxidant, anti-tumor, anti-microbial and anti-inflammatory properties. It has a role as a plant metabolite, an anti-inflammatory agent and an antioxidant.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogens at positions 3 and 5 are substituted by a methoxy and a decaprenyl group. It has a role as a human metabolite. It is a methoxybenzoic acid, a monohydroxybenzoic acid and a member of phenols. It derives from a 3-decaprenyl-4,5-dihydroxybenzoic acid. It is a conjugate acid of a 3-decaprenyl-4-hydroxy-5-methoxybenzoate.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4R,7S,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. It derives from a docosanoic acid and an (11Z)-icos-11-enoic acid.


The molecule <smiles>C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a S-(hydroxymethyl)glutathione(1-).


The molecule <smiles>BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C=C4)C(=C(C23)OC(=O)C)OC(=O)C</smiles> <smiles>BrC1=C(O)C(O)=C(Br)C2=C1OC=3C(O)=C(C4=CC(Br)=C(O)C=C4)C(=C(C23)OC(=O)C)OC(=O)C</smiles> is Boletopsin 13. It is also related to or classified as organobromine compound  . It is also related to or classified as dibenzofurans .


The molecule <smiles>OC(=O)c1cc(O)c2cccc(O)c2n1</smiles> <smiles>OC(=O)c1cc(O)c2cccc(O)c2n1</smiles> is A quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has the role of iron chelator . It has the role of metabotropic glutamate receptor agonist . It has the role of vesicular glutamate transport inhibitor . It has the role of animal metabolite . It is a conjugate acid of xanthurenate . It is also related to or classified as dihydroxyquinoline , quinolinemonocarboxylic acid .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O</smiles> is a neoglycosphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound and a neoglycosphingolipid.


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)[O-])O)O)O)O)O</smiles> is trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3. It derives from a quinovose. It is a conjugate base of an UDP-6-sulfoquinovose.


The molecule <smiles>ClC1=C(O)C=C(C)C2=C1OC=3C=C(O)C=C(C23)C</smiles> <smiles>ClC1=C(O)C=C(C)C2=C1OC=3C=C(O)C=C(C23)C</smiles> is 4-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound  . It is also related to or classified as dibenzofurans .


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


The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> <smiles>CCC1=CSC(=N1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C=CC)CO</smiles> is LSM-12098. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1</smiles> <smiles>COc1cccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1</smiles> is A nitrile that acts as an L-type calcium channel blocker. It has the role of vasodilator agent . It has the role of anti-arrhythmia drug . It has the role of calcium channel blocker . It is also related to or classified as nitrile  . It is also related to or classified as aromatic ether , tertiary amino compound .


The molecule <smiles>CC1=CC(=C(C(=C1CC2=NCCN2)C)O)C(C)(C)C.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar quantities of oxymetazoline and hydrogen chloride. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent and a vasoconstrictor agent. It contains an oxymetazoline(1+).


The molecule <smiles>C1C[C@@H](NC1)C(=O)O</smiles> is the D-enantiomer of proline. It has a role as a mouse metabolite. It is a D-alpha-amino acid and a proline. It is a conjugate base of a D-prolinium. It is a conjugate acid of a D-prolinate. It is an enantiomer of a L-proline. It is a tautomer of a D-proline zwitterion.


The molecule <smiles>C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)[O-])NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])Cl)O</smiles> is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.


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


The molecule <smiles>OC(=O)c1cc(O)c(CCC=O)c(=O)[nH]1</smiles> <smiles>OC(=O)c1cc(O)c(CCC=O)c(=O)[nH]1</smiles> is A pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively. Its functional parent is picolinic acid . It is a conjugate acid of 5-(2'-formylethyl)-4,6-dihydroxypicolinate . It is also related to or classified as aldehyde  . It is also related to or classified as pyridinemonocarboxylic acid , hydroxy monocarboxylic acid , dioxo monocarboxylic acid .


The molecule <smiles>NCCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> <smiles>NCCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is CMP-2-aminoethylphosphonate. Its functional parent is (2-aminoethyl)phosphonic acid . It is a conjugate acid of CMP-(2-aminoethyl)phosphonate(1-) . It is also related to or classified as nucleotide 2-aminoethylphosphonate .


The molecule <smiles>C1=CC=C(C(=C1)C2=CC(=C(C=C2)F)F)NC(=O)C3=NC=CN=C3C(F)(F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrazines, a member of biphenyls, a difluorobenzene and an organofluorine pesticide.


The molecule <smiles>CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC</smiles> <smiles>CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC</smiles> is A diester resulting from the formal condensation of the carboxy groups of adipic acid with 2-ethylhexan-1-ol. It is used as a plasticiser in the preparation of various polymers. It has the role of plasticiser . Its functional parent is 2-ethylhexan-1-ol . Its functional parent is adipic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives .


The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)[O-]</smiles> is a phosphorus oxoanion resulting from the removal of one proton from the phosphonic acid group of tenofovir. The major microspecies at pH 7.3. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a conjugate base of a tenofovir (anhydrous).


The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC(C(O)=O)C(O)=O</smiles> <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)OC(C(O)=O)C(O)=O</smiles> is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. Its functional parent is trans-sinapic acid . It is a conjugate acid of sinapoyltartronate(2-) . It is also related to or classified as carboxylic ester  . It is also related to or classified as dicarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@H]4[C@H]([C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)O4)CC(C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)[C@@H]4[C@H]([C@@H]3C=C[C@@H](O)CCC[C@@H](C1)O)O4)CC(C)C</smiles> is Xylarisin. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>COC1=CC2=C(C=C1)NC(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside derived from 2-hydroxy-7-methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazine. It has a role as a mouse metabolite and a rat metabolite. It is a beta-D-glucoside, a benzoxazine, an aromatic ether and a monosaccharide derivative. It derives from a HBOA.


The molecule <smiles>CCCCCOC(=O)c1ccccc1C(=O)OCCCCC</smiles> <smiles>CCCCCOC(=O)c1ccccc1C(=O)OCCCCC</smiles> is A  phthalate ester that is the dipentyl ester of benzene-1,2-dicarboxylic acid. It has the role of plasticiser . Its functional parent is pentan-1-ol .  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O</smiles> is a carbapenem antibiotic in which the azetidine and pyrroline rings carry 1-hydroxymethyl and pyrazolo[1,2-a][1,2,4]triazolium-6-ylthio substituents respectively. It has a role as an antibacterial drug. It is a member of carbapenems, a pyrazolotriazole and an organic sulfide.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>O(C1=C(O)C(=CC(=C1)OC)CCCCCCCCCCCCCCC)C</smiles> <smiles>O(C1=C(O)C(=CC(=C1)OC)CCCCCCCCCCCCCCC)C</smiles> is Hierridin B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC</smiles> <smiles>CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC</smiles> is the diheptyl ester of benzene-1,2-dicarboxylic acid.  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>CC1=C(C2=CC3=C(C(=C([N-]3)C=C4[C@@](C(=O)C(=N4)C=C5[C@@](C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)[O-])(C)CC(=O)[O-])C)/C=C/C(=O)[O-])CCC(=O)[O-].[Fe]</smiles> is a cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a ferroheme d1.


The molecule <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> <smiles>C1COCCN1C(=O)C[C@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CC(=CC=C3)F</smiles> is 3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C1C2=C(C(=O)[C@H]3[C@@]1(O3)C/C=C(/C(=O)O)\C)C4O[C@H]([C@@H]2[C@@H]5[C@H](OC=C6[C@@]45C(=O)[C@]7(O[C@H]7C6=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC</smiles> <smiles>O=C1C2=C(C(=O)[C@H]3[C@@]1(O3)C/C=C(/C(=O)O)\C)C4O[C@H]([C@@H]2[C@@H]5[C@H](OC=C6[C@@]45C(=O)[C@]7(O[C@H]7C6=O)C/C=C(/C(=O)O)\C)CCCCC)CCCCC</smiles> is Torreyanic acid. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC</smiles> <smiles>CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC</smiles> is Di-n-octyl phthalate.  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN.C(=O)(C(=O)O)O</smiles> is an oxalate salt obtained by reaction of 5-nonyloxytryptamine with one equivalent of oxalic acid. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It contains a 5-nonyloxytryptaminium(1+).


The molecule <smiles>CC/C=C\\C[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of Delta(12)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(12)-prostaglandin J3.


The molecule <smiles>CCN(N=O)C(N)=O</smiles> <smiles>CCN(N=O)C(N)=O</smiles> is A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups. It has the role of alkylating agent . It has the role of mutagen . It has the role of genotoxin . It has the role of carcinogenic agent . Its functional parent is urea . It is also related to or classified as N-nitrosoureas .


The molecule <smiles>C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O</smiles> is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antimalarial, an antifungal agent, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(O)CCC2)CC3=CC=CC=C3</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@]1(O)CCC2)CC3=CC=CC=C3</smiles> is Cyclo(L-6-Hyp-L-Phe). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4</smiles> is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a parasympatholytic, a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, a member of flavones, a carboxylic ester and a tertiary amino compound. It derives from a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue and a tetracosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d20:0/24:0).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5S,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)O</smiles> is a glutamic acid derivative that is L-glutamic acid in which the two hydrogens on the amino group are substituted by a phthaloyl group. It is a member of phthalimides and a L-glutamic acid derivative. It derives from a phthalimide.


The molecule <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=CNC(=C1)/C=C\CCCCCCCCC(=O)O</smiles> <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=CNC(=C1)/C=C\CCCCCCCCC(=O)O</smiles> is Himeic acid E. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C</smiles> <smiles>CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C</smiles> is A member of the class of  pyrimidines that is pyrimidine carrying an isopropyl group at position 2, a methyl group at position 6 and a (diethoxyphosphorothioyl)oxy group at position 4. It has the role of acaricide . It has the role of nematicide . It has the role of agrochemical . It has the role of xenobiotic . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of environmental contaminant . Its functional parent is 2-isopropyl-6-methylpyrimidin-4-ol . It is also related to or classified as organic thiophosphate , pyrimidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-linoleoyl-sn-glycerol; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-linoleoyl-sn-glycerol.


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)O)OC)CC=C(C)C)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, methoxy groups at positions 1 and 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9R)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(OC)C(OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(CO)C)C)C(C(=O)OC[C@]3([C@H]4[C@@]([C@H](C(=C)CC4)COC(C(=O)OC)[C@@H](C(=O)OC)CC(=O)O)(CCC3)C)C)CC(=O)O</smiles> <smiles>O=C(OC)C(OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(CO)C)C)C(C(=O)OC[C@]3([C@H]4[C@@]([C@H](C(=C)CC4)COC(C(=O)OC)[C@@H](C(=O)OC)CC(=O)O)(CCC3)C)C)CC(=O)O</smiles> is Cryptoporic acid E. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)(=O)O</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)(=O)O</smiles> is an 8 amino acid oligopeptide fragment of kinetensin lacking the C-terminal L-leucine residue. It has the role of histamine releasing agent . It has the role of human metabolite . It is also related to or classified as oligopeptide  .


The molecule <smiles>CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F</smiles> is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(4-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with propanoic acid. It is a member of piperidines, an organofluorine compound and a monocarboxylic acid amide.


The molecule <smiles>CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CC(=O)C4=CC(=C(C=C34)O)C(C)C)(CO1)C</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether, a tetracyclic diterpenoid and a cyclic terpene ketone.


The molecule <smiles>C[C@@H]1CC(=O)[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</smiles> is a dTDP-sugar having 3-dehydro-4,6-dideoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of a dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose(2-).


The molecule <smiles>CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl</smiles> is a biphenylyltetrazole that is losartan with the hydroxymethyl group at position 5 on the imidazole ring replaced with a carboxylic acid. It has a role as a metabolite. It is a biphenylyltetrazole, a member of imidazoles and an organochlorine compound. It derives from a losartan.


The molecule <smiles>CCCCCCCCCCCCC\C=C\C(=O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCC\C=C\C(=O)[C@@H](N)CO</smiles> is A sphingoid that is the 3-keto analogue of sphingosine. Its functional parent is sphingosine . Its functional parent is sphing-4-enine .  It is also related to or classified as sphingoid  . It is also related to or classified as enone  . It is also related to or classified as amino alcohol , beta-hydroxy ketone .


The molecule <smiles>C1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O</smiles> is a tetrahydroxyflavan in which the four hydroxy groups are located at positions 3', 4', 5 and 7. It has a role as a plant metabolite. It derives from a hydride of a (2S)-flavan.


The molecule <smiles>OC(C(CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OC(C(CC(O)=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has the role of fundamental metabolite . It is a conjugate acid of isocitrate(1-) .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4C(=O)N[C@@H](CS1)C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@@H]([C@@H](SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCNC(=N)N)N)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@H](C(=O)O)O)CC(=O)N)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8</smiles> is a type B lantibiotic consisting of a 19 amino acid tetracyclic polypeptide produced by Streptomyces cinnamoneus. It is a heterodetic cyclic peptide, a macrocycle, a type B lantibiotic and a L-cysteine thioether.


The molecule <smiles>O1C(C1C(O)=O)(C)C</smiles> <smiles>O1C(C1C(O)=O)(C)C</smiles> is dimethyloxirane-2-carboxylic acid. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N</smiles> <smiles>[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N</smiles> is acridine yellow. It has the role of fluorochrome . It is also related to or classified as hydrochloride , aminoacridines .


The molecule <smiles>O=C1C2=C(O)C3=C(C=C(C)O[C@@H]3CCC)C=C2C(=O)C=C1[C@H]4OC(CO)[C@H]([C@H]4O)O</smiles> <smiles>O=C1C2=C(O)C3=C(C=C(C)O[C@@H]3CCC)C=C2C(=O)C=C1[C@H]4OC(CO)[C@H]([C@H]4O)O</smiles> is Anhydroexfoliamycin. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C1COc2ccccc2OCCOCCOc2ccccc2OCCO1</smiles> <smiles>C1COc2ccccc2OCCOCCOc2ccccc2OCCO1</smiles> is A crown ether that is 18-crown-6 ortho-fused to two benzene rings at positions 8-9 and 17-18. It has the role of phase-transfer catalyst . It is also related to or classified as benzenes , crown ether .


The molecule <smiles>C1=C(C(=C(N=C1Cl)C(=O)O)Cl)N</smiles> is an organochlorine pesticide having a 3,6-dichlorinated 4-aminopicolinic acid structure. It has a role as a herbicide. It is an organochlorine pesticide, a member of pyridines and an aromatic amine. It derives from a picolinic acid.


The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O</smiles> is a beta-D-glucoside compound having a a hexahydroxydiphenoyl (HHDP) group bridging over positions 4 and 6, galloyl groups at positions 2 and 3 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a beta-D-glucoside and a gallate ester. It derives from a hydroquinone O-beta-D-glucopyranoside.


The molecule <smiles>CC/C=C\\C[C@H]1C(=C/C=C\\CCCCCCCC(=O)[O-])O1</smiles> is an unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 9,11,15-octadecatrienoate. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.


The molecule <smiles>O=C1[C@](OC[C@@]2([C@]1([C@@H]3[C@H](C[C@@H](C)CC3)C=C2)C)O)(O)C</smiles> <smiles>O=C1[C@](OC[C@@]2([C@]1([C@@H]3[C@H](C[C@@H](C)CC3)C=C2)C)O)(O)C</smiles> is Oblongolide U. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)c1nc(C)cc(O)n1</smiles> <smiles>CC(C)c1nc(C)cc(O)n1</smiles> is A hydroxypyrimidine that is pyrimidine substituted by an isopropyl group at position 2, a methyl group at position 6 and a hydroxy group at position 4. It is also related to or classified as hydroxypyrimidine .


The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-deoxyloganic acid.


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol bisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4-bisphosphate(4-).


The molecule <smiles>CCOS(C)(=O)=O</smiles> <smiles>CCOS(C)(=O)=O</smiles> is A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has the role of alkylating agent . It has the role of mutagen . It has the role of antineoplastic agent . It has the role of genotoxin . It has the role of carcinogenic agent . It has the role of teratogenic agent . It is also related to or classified as methanesulfonate ester  .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=C4C(O[C@H](CC4=C3)C(O)(C)C)(C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=C4C(O[C@H](CC4=C3)C(O)(C)C)(C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin K. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-12084. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(NC=N1)/C=C/C(=O)[O-]</smiles> is an monocarboxylic acid anion that is the conjugate base of urocanic acid. It has a role as a human metabolite. It is a conjugate base of a urocanic acid.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(4-phenylbutyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.


The molecule <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> <smiles>S1S[C@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Pretrichodermamide C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCCOC(=O)c1ccccc1C(=O)OCCCC</smiles> <smiles>CCCCOC(=O)c1ccccc1C(=O)OCCCC</smiles> is A phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of  butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has the role of metabolite . It has the role of teratogenic agent . It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . It has the role of environmental contaminant . It has the role of plasticiser . Its functional parent is butan-1-ol .  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>C1=CC=C(C=C1)CCC(=O)CCO</smiles> is a beta-hydroxy ketone that is pentan-3-one with a hydroxy group at position 1 and a phenyl group at position 5. Isolated from the edible mushroom Mycoleptodonoides aitchisonii, it exhibits protective activity against endoplasmic reticulum (ER) stress-dependent cell death. It has a role as a metabolite and a neuroprotective agent. It is a beta-hydroxy ketone and a primary alcohol.


The molecule <smiles>C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=CC=C(C=C3)O</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 4-hydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans and a member of phenols.


The molecule <smiles>C([C@H](CC(C)C)NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)(=O)O</smiles> <smiles>C([C@H](CC(C)C)NC([C@H](CC1=CC=CC=C1)NC([C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]3N(CCC3)C([C@@H](NC([C@H](CCCNC(=N)N)NC([C@H](CCCNC(N)=N)NC([C@H](C)NC([C@H]([C@H](CC)C)N)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)(=O)O</smiles> is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It is a potent histamine releaser and may serve as an inflammatory mediator. It has the role of histamine releasing agent . It has the role of human metabolite . It is also related to or classified as oligopeptide  .


The molecule <smiles>O1C(O)C(OC=2C=C(OC)C3=C(O)C=4CO[C@H](CC4C=C3C2)C)C(O)C(C1CO)OC</smiles> <smiles>O1C(O)C(OC=2C=C(OC)C3=C(O)C=4CO[C@H](CC4C=C3C2)C)C(O)C(C1CO)OC</smiles> is 3-[[(3S)-10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl]oxy]-6-(hydroxymethyl)-5-methoxyoxane-2,4-diol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as (17Z)-hexacosenoyl It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


The molecule <smiles>COP(=O)(OC)OC=C(Cl)Cl</smiles> <smiles>COP(=O)(OC)OC=C(Cl)Cl</smiles> is an alkenyl phosphate that is the 2,2-dichloroethenyl ester of dimethyl phosphate. It has the role of antibacterial agent . It has the role of anthelminthic drug . It has the role of antifungal agent . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as dialkyl phosphate , organophosphate insecticide , alkenyl phosphate , organochlorine acaricide .


The molecule <smiles>CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has a role as a prosthetic group. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).


The molecule <smiles>C(C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N)CN=C(N)N</smiles> is a dipeptide consisting of an L-aspartyl residue attached to L-arginine via the beta-carboxy group. It is a tautomer of a beta-Asp-Arg zwitterion.


The molecule <smiles>[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C</smiles> <smiles>[H][C@@]12C[C@H](O)[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](O)CC[C@]12C</smiles> is A 3alpha-hydroxy steroid that is androst-5-ene carrying three additional hydroxy groups at positions 3alpha, 16beta and 17beta. It is also related to or classified as 16beta-hydroxy steroid  .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as triol .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C1=C(C(=CC=C1)O)O</smiles> is a member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.


The molecule <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.[O-]S(=O)(=O)c1cc(OCC(=O)N2CCC(CC2)C(=O)ON2C(=O)CCC2=O)c2ccc3c(cc(c4ccc1c2c34)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate. It has the role of fluorochrome . It is also related to or classified as organoammonium salt .


The molecule <smiles>OC(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O</smiles> <smiles>OC(=O)CCc1c(O)cc([nH]c1=O)C([O-])=O</smiles> is an  oxo carboxylic acid anion that is the conjugate base of 5-(2'-carboxyethyl)-4,6-dihydroxypicolinic acid. It is also related to or classified as oxo carboxylic acid anion .


The molecule <smiles>C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 6.Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent, an antibacterial agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of resorcinols, a tertiary alcohol, a member of isochromenes and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.


The molecule <smiles>CC(C)([NH3+])Cc1ccccc1</smiles> <smiles>CC(C)([NH3+])Cc1ccccc1</smiles> is phentermine(1+). It is a conjugate acid of phentermine . It is also related to or classified as organic cation .


The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O</smiles> is a pantothenic acid having R-configuration. It has a role as an antidote to curare poisoning, a B vitamin and a human blood serum metabolite. It is a conjugate acid of a (R)-pantothenate.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C(O)=O</smiles> is A dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. It has the role of mouse metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 3-hexaprenyl-4,5-dihydroxybenzoate . It is also related to or classified as dihydroxybenzoic acid .


The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5</smiles> <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=NC=C5</smiles> is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(pyridin-4-ylmethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).


The molecule <smiles>O=C(OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@H](O)[C@H]([C@@H]1O)O)CCCCCCCCCC(C)C</smiles> <smiles>O=C(OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@H](O)[C@H]([C@@H]1O)O)CCCCCCCCCC(C)C</smiles> is 1'-(6"-0-(I I " '-methyllauryl) -P-glucopyranosyloxy]-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-I -hydroxy-yl, yl-carotene. It is also related to or classified as xanthophyll  .


The molecule <smiles>OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> <smiles>OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> is A tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. Its functional parent is DDT . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine acaricide , monochlorobenzenes .


The molecule <smiles>C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N</smiles> is a diiodotyrosine that is L-tyrosine carrying iodo-substituents at positions C-3 and C-5 of the benzyl group. It is an intermediate in the thyroid hormone synthesis. It has a role as a human metabolite and a mouse metabolite. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and a diiodotyrosine. It is a conjugate acid of a 3,5-diiodo-L-tyrosinate(1-).


The molecule <smiles>CCCCC/C=C\\CCC(=O)O</smiles> is a decenoic acid having a cis- double bond at position 4. It is a decenoic acid and an omega-6 fatty acid. It is a conjugate acid of a cis-obtusilate.


The molecule <smiles>CC/C=C\\C/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-]</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin J3. obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin J3.


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


The molecule <smiles>CCCCC[C@H]1[C@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.


The molecule <smiles>ClC1=C(Cl)C(O)=C(OC)C(=C1OC)Cl</smiles> <smiles>ClC1=C(Cl)C(O)=C(OC)C(=C1OC)Cl</smiles> is 2,3,5-trichloro-4,6-dimethoxy-phenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F470.


The molecule <smiles>CC(C1=CC=CC=C1)O</smiles> is an aromatic alcohol that is ethanol substituted by a phenyl group at position 1. It has a role as a mouse metabolite.


The molecule <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O</smiles> <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)cc(OC)c1O</smiles> is A trans-2-enoyl-CoA that is the S-sinapoyl derivative of coenzyme A. Its functional parent is coenzyme A . It is a conjugate acid of sinapoyl-CoA(4-) .  It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(C(=O)C[C@@H](O)C4(C)C)C)C)O[C@@H](C1)C</smiles> <smiles>O=C1C2=C(O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(C(=O)C[C@@H](O)C4(C)C)C)C)O[C@@H](C1)C</smiles> is Talarolutin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CC[C@@H]1[C@@H](NC(=O)N1)CS)CCC(=O)O</smiles> is a member of the class of imidazolidinones that is dethiobiotin carrying a mercapto substituent at position 9. An intermediate in the biosynthesis of biotin. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a member of ureas, an imidazolidinone and a thiol. It derives from a (4R,5S)-dethiobiotin.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C(=O)[O-])O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the tetra-anion of 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and both of the carboxy groups; major species at pH 7.3. It is a conjugate base of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.


The molecule <smiles>CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3</smiles> is a tertiary carboxamide that is piperazine in which one of the amino groups has undergone condensation with the carboxy group of N-[(2,4-dichlorophenyl)sulfonyl]-L-serine, while the other has undergone condensation with the carboxy group of N-(1-benzothiophen-2-ylcarbonyl)-L-leucine. It is a cell-permeable, potent and selective agonist of the TRPV4 (transient receptor potential vanilloid 4) channel. It has a role as a TRPV4 agonist. It is a member of 1-benzothiophenes, a N-acylpiperazine, a sulfonamide, a dichlorobenzene, a tertiary carboxamide and an aromatic primary alcohol.


The molecule <smiles>ClC(Cl)C(Cl)=O</smiles> <smiles>ClC(Cl)C(Cl)=O</smiles> is the acyl chloride obtained by displacement of the hydroxy group of dichloroacetic acid by chloride. It has the role of hapten . Its functional parent is dichloroacetic acid . It is also related to or classified as acyl chloride .


The molecule <smiles>COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC</smiles> is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an anti-inflammatory agent, an antimycobacterial drug, an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a kaempferol.


The molecule <smiles>CCCCCCC\C=C/C(O)=O</smiles> <smiles>CCCCCCC\C=C/C(O)=O</smiles> is A 2-decenoic acid having its double bond in the cis configuration. It is also related to or classified as 2-decenoic acid  .


The molecule <smiles>O=C(OC)C(=C(C)C)CCC(=O)O</smiles> <smiles>O=C(OC)C(=C(C)C)CCC(=O)O</smiles> is Pentanedioic acid 2-(1-methylethylidene)-1-methyl ester. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>COC1=CC=C(C=C1)CCCOC(C[N+]2=CNC=C2)C3=CC=C(C=C3)OC</smiles> is an organic cation obtained by protonation of the imidazole group of SKF-96365 free base. It is a conjugate acid of a SKF-96365. free base.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N</smiles> is a nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an ADP. It is a conjugate acid of an ADP-D-ribose(2-).


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)[O-])N)[O-])NC(=O)[C@@H](CCCN(C=O)[O-])N)O</smiles> is a hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of a coelichelin.


The molecule <smiles>[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N</smiles> <smiles>[H+].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N</smiles> is the monoprotonated form of 2,7-dimethylacridine-3,6-diamine. It has the role of fluorochrome . It is also related to or classified as aminoacridines , acridinium ion .


The molecule <smiles>O=C(OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@H](O)[C@H]([C@@H]1O)O)CCCCCCCCCCCCC</smiles> <smiles>O=C(OC[C@H]1O[C@@H](OC(C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C)[C@H](O)[C@H]([C@@H]1O)O)CCCCCCCCCCCCC</smiles> is I' -(6"-0-myristyl-p-glucopyanosyloxy) -3,4,3', 4' -tetradehydro1,2,1',2'-tetrahydro-l-hydroxy-yl,yl-carotene. It is also related to or classified as xanthophyll  .


The molecule <smiles>NC(=N)N1CCc2ccccc2C1</smiles> <smiles>NC(=N)N1CCc2ccccc2C1</smiles> is debrisoquin. It has the role of antihypertensive agent . It has the role of adrenergic agent . It has the role of sympatholytic agent . It has the role of human metabolite .  It is also related to or classified as carboxamidine  . It is also related to or classified as isoquinolines .


The molecule <smiles>CC1=CN(C2=CC(=C3C(=C12)C=C(N3)C(=O)N4CCC5=C6C=C(NC6=C(C(=C54)O)OC)C(=O)SC)O)C(=O)C7=CC8=CC(=C(C=C8N7)OC)O</smiles> is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has a role as a bacterial metabolite. It is an aromatic amide, an aromatic ether, a member of hydroxyindoles, a polyphenol, a pyrroloindole and a thioester.


The molecule <smiles>O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1</smiles> <smiles>O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1</smiles> is Dicyclohexyl phthalate.  It is also related to or classified as diester  . It is also related to or classified as phthalate ester .


The molecule <smiles>C1=CC(=C2C=CNC2=C1)C=O</smiles> is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as an algal metabolite. It is a member of indoles and a heteroarenecarbaldehyde.