The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](C4=CC=CC=C4)[NH3+])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of (3R)-3-ammonio-3-phenylpropanoyl-CoA(3-). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (3R)-3-amino-3-phenylpropanoyl-CoA.


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)OC</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)[O-])C3=CC(=C(C(=C3)OC)OC)OC)O)OC</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O=[Mo](=O)([O-])[O-].[Na+].[Na+].O.O.O.O</smiles> <smiles>O=[Mo](=O)([O-])[O-].[Na+].[Na+].O.O.O.O</smiles> is A hydrate that is the tetrahydrate form of sodium molybdate. It has the role of poison . It is also related to or classified as hydrate , inorganic sodium salt .


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)S(=O)(=O)C3=CN(C=N3)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)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>[H][C@@]12CC[C@H](C)[C@@]3(C)[C@H](OC(=O)C(C)C)c4c(C)coc4C(=O)[C@@]13O2</smiles> <smiles>[H][C@@]12CC[C@H](C)[C@@]3(C)[C@H](OC(=O)C(C)C)c4c(C)coc4C(=O)[C@@]13O2</smiles> is (1aR,4S,4aS,5S,9aS)-4,4a,6-Trimethyl-9-oxo-2,3,4,4a,5,9-hexahydro-1aH-oxireno[8,8a]naphtho[2,3-b]furan-5-yl 2-methylpropanoate. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>O=C(N1CCCC1)/C=C/C2=CC=CC=C2</smiles> <smiles>O=C(N1CCCC1)/C=C/C2=CC=CC=C2</smiles> is 1-Cinnamoylpyrrolidine. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.[Cl-]</smiles> is an organic chloride salt having 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium as the cation. Depending on the mode of manufacture, pyronin B also exists in the form of an FeCl3 complex. It has a role as a histological dye. It is an organic chloride salt and an iminium salt. It contains a pyronin B(1+).


The molecule <smiles>C[C@]1([C@H](CCC2=COC3=C(C[C@H]21)C=C(C=C3)C(=O)O)Br)CC[C@@H]4C(=C)CC[C@@H](C4(C)C)Br</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, a 2-[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid and an organobromine compound.


The molecule <smiles>C1=C(NC=N1)CCC(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by an imidazol-4-yl group. It is a member of imidazoles and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a dihydrourocanate.


The molecule <smiles>Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O</smiles> <smiles>Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c([O-])c2=O</smiles> is A flavonoid oxoanion that is the conjugate base of fisetin. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)[C@](C)(N)CC)c1c(C)coc1C2=O</smiles> <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)[C@](C)(N)CC)c1c(C)coc1C2=O</smiles> is (R)-((4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl) 2-amino-2-methylbutanoate. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@H]1[C@H](O1)C/C=C\\CCCC(=O)O</smiles> is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a human xenobiotic metabolite, a marine xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4R,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>COC1=CC(=C(C=C1)[C@@H]2COC3=C(C2O)C=CC(=C3)O)O</smiles> is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has R configuration at position 3. It is an aromatic ether, a secondary alcohol, a member of hydroxyisoflavans, a methoxyisoflavan and a 7,2'-dihydroxy-4'-methoxyisoflavanol. It is a conjugate base of a (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (R)-isoflavan.


The molecule <smiles>C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(=C)C</smiles> is a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by methyl groups at positions 4 and 4a and a prop-1-en-2-yl group at position 6 (the 4R,4aR,6R-stereoisomer). It has a role as a plant metabolite. It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.


The molecule <smiles>C(=O)([O-])COC</smiles> <smiles>C(=O)([O-])COC</smiles> is A monocarboxylic acid anion that is the conjugate base of methoxyacetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2</smiles> is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent.


The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)C(C)C)c1c(C)coc1C2=O</smiles> <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC(=O)C(C)C)c1c(C)coc1C2=O</smiles> is (4S,4aR,5S,8aR)-3,4a,5-trimethyl-9-oxo-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-4-yl isobutyrate. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>C1=CC(=CC(=C1)F)C[C@@H](C(=O)O)N</smiles> is a phenylalanine derivative that is L-phenylalanine in which the hydrogen at position 3 on the benzene ring is replaced by a fluoro group. It is a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monofluorobenzenes.


The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A ketoheptose phosphate consisting of sedoheptulose having a phosphate group at the 7-position. It is an intermediate metabolite in the pentose phosphate pathway. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is sedoheptulose . It is a conjugate acid of sedoheptulose 7-phosphate(2-) . It is also related to or classified as ketoheptose phosphate , sedoheptulose derivative .


The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])C(=O)[O-])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)O</smiles> is (KDO)3-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is a conjugate base of a (KDO)3-lipid IVA.


The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)[O-])N)[O-]</smiles> is the D-enantiomer of tyrosinate(2-). It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosinate(2-).


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


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of oleic acid. The monounsaturated analogue of the endocannabinoid anandamide. It has the role of geroprotector . It has the role of PPARalpha agonist . It has the role of EC 3.5.1.23 (ceramidase) inhibitor . Its functional parent is oleic acid . It is also related to or classified as N-acylethanolamine 18:1  . It is also related to or classified as N-(long-chain-acyl)ethanolamine  . It is also related to or classified as endocannabinoid .


The molecule <smiles>CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC</smiles> <smiles>CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC</smiles> is A macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has the role of immunosuppressive agent . It has the role of bacterial metabolite . It is also related to or classified as macrolide lactam .


The molecule <smiles>C[C@H]1[C@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H]1[C@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5R,6R)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>[Na+].C(=O)([O-])CO</smiles> <smiles>[Na+].C(=O)([O-])CO</smiles> is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has the role of keratolytic drug . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a hopanoid that is hopane substituted by an acetoxy group at position 29. It has a role as a plant metabolite. It is a hopanoid, an acetate ester and a pentacyclic triterpenoid.


The molecule <smiles>CCCC(C)O</smiles> is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.


The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O</smiles> is dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2'-deoxy-5-methyl-5'-cytidylic acid.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O</smiles> <smiles>C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O</smiles> is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of buspirone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.


The molecule <smiles>O1C(OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1C(OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine . It is also related to or classified as partially-defined glycan , acetamides , amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide .


The molecule <smiles>C[C@H]1[C@@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H]1[C@@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and an organochlorine compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-(4-chlorophenylthio)-cGMP(1-).


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin C. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin C.


The molecule <smiles>Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1</smiles> <smiles>Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1</smiles> is A imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5. It has the role of metabolite . Its functional parent is hydantoin .  It is also related to or classified as phenols  . It is also related to or classified as imidazolidine-2,4-dione .


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)Cl)[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)Cl)[C@@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. 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](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a catechin with (2R,3R)-configuration. It has a role as an antioxidant. It is a polyphenol and a catechin. It is an enantiomer of a (+)-epicatechin.


The molecule <smiles>[Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-]</smiles> <smiles>[Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-]</smiles> is an organic sodium salt comprising equal numbers of sodium and orotate ions. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@H]1CC[C@@H](O)C2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H]1CC[C@@H](O)C2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>NC(=N)c1ccccc1</smiles> <smiles>NC(=N)c1ccccc1</smiles> is A carboxamidine that is benzene carrying an amidino group. It has the role of serine protease inhibitor . Its functional parent is benzoic acid .  It is also related to or classified as carboxamidine  . It is also related to or classified as benzenes .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl</smiles> is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is an ether, a member of imidazoles, a member of thiophenes and a dichlorobenzene.


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC</smiles> is a member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a furofuran, a lignan, a dimethoxybenzene and a member of benzodioxoles.


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)F)[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)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,9R,10S)-12-[(2R)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCC=C(C1)C(=O)OC</smiles> is a tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has a role as a muscarinic agonist and a metabolite. It is a tetrahydropyridine, an enoate ester, a pyridine alkaloid and a methyl ester.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a conjugate acid of (E)-2,3-didehydropristanoyl-CoA(4-) .   It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , multi-methyl-branched fatty acyl-CoA .


The molecule <smiles>O1N2[C@@H](C[C@@H]([C@H]([C@H]1C3=CC=CC=C3)C2)O)CCCCCCCCC</smiles> <smiles>O1N2[C@@H](C[C@@H]([C@H]([C@H]1C3=CC=CC=C3)C2)O)CCCCCCCCC</smiles> is Asperidine C. It is also related to or classified as oxazole  . It is also related to or classified as organonitrogen heterocyclic compound .


The molecule <smiles>C[C@H]1CCCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@H]1CCCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5S)-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CCOC(=O)C1=C(C2=C(N=CN=C2S1)NCC(C3=CC=CS3)N(C)C)C</smiles> <smiles>CCOC(=O)C1=C(C2=C(N=CN=C2S1)NCC(C3=CC=CS3)N(C)C)C</smiles> is 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C4=CC=CC=C4</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-1-yl group at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-34:2). It derives from a linoleic acid.


The molecule <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O</smiles> is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. Its functional parent is citric acid . It is a conjugate acid of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-) . It is also related to or classified as L-lysine derivative .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)O</smiles> is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-indole-3-lactate.


The molecule <smiles>CCCCCCCCCCCCCCC\C=C/C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC\C=C/C(O)=O</smiles> is an octadec-2-enoic acid having a cis- double bond. It is also related to or classified as octadec-2-enoic acid  .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>[Na+].C(CCCCCC)C(=O)[O-]</smiles> <smiles>[Na+].C(CCCCCC)C(=O)[O-]</smiles> is an organic sodium salt comprising equal numbers of sodium and octanoate ions. It is also related to or classified as organic sodium salt .


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


The molecule <smiles>[H][C@@]12C[C@H](O)C[C@H](C)[C@@]1(C)[C@H](O)c1c(CO)coc1C2=O</smiles> <smiles>[H][C@@]12C[C@H](O)C[C@H](C)[C@@]1(C)[C@H](O)c1c(CO)coc1C2=O</smiles> is Velatumin. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .


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](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O</smiles> is a uridine phosphate in which the uridine bears an additional carboxymethyl substituent at position 5 and the phosphono group is at the 5'-oxygen.


The molecule <smiles>C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> <smiles>C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is A HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as HEPE(1-) .


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](OC([C@@H]3NC(=O)C)O)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an aminotetrasaccharide that is beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-GalpNAc in which the non-terminal galatopyranosyl group has been glycosylated at position 2 by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.


The molecule <smiles>NC(=N)N1CC(O)c2ccccc2C1</smiles> <smiles>NC(=N)N1CC(O)c2ccccc2C1</smiles> is an isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively. It has the role of metabolite .  It is also related to or classified as carboxamidine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as isoquinolines .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It has the role of human metabolite . Its functional parent is (R)-pantothenic acid . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC2=O)C1=C(C)COC1=O</smiles> <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC2=O)C1=C(C)COC1=O</smiles> is epi-Velatumolide. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


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)NC3=CC=C(C=C3)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)NC3=CC=CC4=CC=CC=C43</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)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(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]-1-methyl-3-(1-naphthalenyl)urea. 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)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)O)O</smiles> is a member of the class of hydroxyanthraquinones that is 1,3-dihydroxyanthraquinone carrying additional sulfo and amino substituents at positions 2 and 4 respectively. The sodium salt is the histological dye 'nuclear fast red' It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine and a dihydroxyanthraquinone. It is a conjugate acid of a nuclear fast red(1-).


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)OC</smiles> is a benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. It has a role as a plant metabolite. It is a benzoate ester, a dimethoxybenzene and a member of phenols. It derives from a syringic acid.


The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O)O)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O</smiles> is a steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid.


The molecule <smiles>O=C1N(C2(C(=O)OC2C)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C</smiles> <smiles>O=C1N(C2(C(=O)OC2C)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C</smiles> is Triedimycin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))]. It has a role as an epitope.


The molecule <smiles>CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1</smiles> <smiles>CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1</smiles> is A urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has the role of metabolite .  It is also related to or classified as sulfonamide  . It is also related to or classified as benzyl alcohols , ureas .


The molecule <smiles>[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O</smiles> <smiles>[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O</smiles> is an octadecenoic acid with the double bond at position 2. It is also related to or classified as octadecenoic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1</smiles> is A heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019. It has the role of C-X-C chemokine receptor type 4 antagonist . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as heterodetic cyclic peptide .


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)S(=O)(=O)C3=CC=C(C=C3)OC</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)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@@H](OC2=O)C1=C(C)COC1=O</smiles> <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@@H](OC2=O)C1=C(C)COC1=O</smiles> is Velatumolide, (rel)-. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O</smiles> is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.


The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2C[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative having a chloro substituent at the 7-position. It is a L-tryptophan derivative, a 7-chlorotryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 7-chloro-D-tryptophan. It is a tautomer of a 7-chloro-L-tryptophan zwitterion.


The molecule <smiles>C[C@@H](C=O)C(O)=O</smiles> <smiles>C[C@@H](C=O)C(O)=O</smiles> is A 2-methyl-3-oxopropanoic acid that has S-configuration. It has the role of mouse metabolite . Its functional parent is propionic acid . It is a conjugate acid of (S)-methylmalonate semialdehyde . It is also related to or classified as 2-methyl-3-oxopropanoic acid  . It is also related to or classified as aldehydic acid .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges. It has a role as a provitamin A, an antioxidant, a biomarker and a plant metabolite. It derives from a hydride of a beta-carotene.


The molecule <smiles>COc1ccc(cc1O)C(O)=O</smiles> <smiles>COc1ccc(cc1O)C(O)=O</smiles> is A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has the role of antibacterial agent . It has the role of plant metabolite . It is a conjugate acid of 3-hydroxy-4-methoxybenzoate . It is also related to or classified as methoxybenzoic acid , monohydroxybenzoic acid .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. 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[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>C(=O)(C(=O)[O-])NC(=O)N</smiles> is the conjugate base of oxaluric acid; major species at pH 7.3. It is a conjugate base of an oxaluric acid.


The molecule <smiles>CC(C)[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a D-valine. It is an enantiomer of a L-valinium.


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


The molecule <smiles>CC(C)O[Si](C)(C)C</smiles> is a silyl ether that is isopropanol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It derives from a propan-2-ol.


The molecule <smiles>COc1ccc(cc1O)C([O-])=O</smiles> <smiles>COc1ccc(cc1O)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is also related to or classified as methoxybenzoate , monohydroxybenzoate .


The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](OC(C)=O)C1=CC(=O)OC1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](OC(C)=O)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


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


The molecule <smiles>CC1(CCC=C(C1)[C@H]2CCC(=CC2)CO)C</smiles> is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a primary allylic alcohol and a sesquiterpenoid. It derives from a (S)-beta-macrocarpene.


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is trans-octadec-2-enoic acid . It is a conjugate acid of trans-2-octadecenoyl-CoA(4-) . It is also related to or classified as octadecenoyl-CoA  . It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2</smiles> is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 5-phenylisoxazol-3-ol.


The molecule <smiles>CC1(NCCS1)C(=O)N</smiles> is a thiazolidinecarboxamide that is 1,3-thiazolidine-2-carboxamide substituted by a methyl group at position 2. It has a role as a human metabolite. It derives from a hydride of a 1,3-thiazolidine.


The molecule <smiles>[Na+].O=Cl([O-])(=O)=O</smiles> <smiles>[Na+].O=Cl([O-])(=O)=O</smiles> is an inorganic sodium salt comprising equal numbers of sodium and perchlorate ions. It is also related to or classified as inorganic sodium salt .


The molecule <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is also related to or classified as tricarboxylic acid trianion .


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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of glycyl-AMP. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>NC1(CC1)P(O)(O)=O</smiles> <smiles>NC1(CC1)P(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. Its functional parent is phosphonic acid . It is a conjugate acid of 1-aminocyclopropylphosphonate(1-) . It is also related to or classified as phosphonic acids .


The molecule <smiles>CC(=C)C1CCC(C(C1C2=CNC3=CC=CC=C32)[N+]#[C-])(C)C=C.CC1(C2CCC(C(C2C3=CNC4=CC=CC1=C43)[N+]#[C-])(C)C=C)C</smiles> is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has a role as a bacterial metabolite.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)CO)O)CO)O)O)O)CO)OS(=O)(=O)O)O</smiles> is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway.


The molecule <smiles>C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It contains a paroxetinium(1+).


The molecule <smiles>Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is also related to or classified as epoxide  . It is also related to or classified as 7-deazaguanine ribonucleoside .


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecenoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CC1=CC(=CC=C1)N(C)C(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O</smiles> <smiles>CC1=CC(=CC=C1)N(C)C(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O</smiles> is N,8-dimethyl-N-(3-methylphenyl)-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O</smiles> is A dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is quercetin . It is a conjugate acid of 7,4'-O-dimethylquercetin 3-olate .   It is also related to or classified as flavonols  . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>CC(O)C(O)=O</smiles> <smiles>CC(O)C(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has the role of Daphnia magna metabolite . It has the role of algal metabolite . Its functional parent is propionic acid . It is a conjugate acid of lactate . It is also related to or classified as 2-hydroxy monocarboxylic acid .


The molecule <smiles>COC1=CC(=C(C=C1)NC(=O)CCN2CCOCC2)OC</smiles> <smiles>COC1=CC(=C(C=C1)NC(=O)CCN2CCOCC2)OC</smiles> is N-(2,4-dimethoxyphenyl)-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC</smiles> is a tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has a role as an antineoplastic agent and a microtubule-stabilising agent. It derives from a 10-deacetylbaccatin III.


The molecule <smiles>[3H]CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> is a tritiated thymidine having the tritium label on the methyl group of the nucleobase. It derives from a thymidine.


The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1O)O2)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone and a secondary alcohol.


The molecule <smiles>Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O</smiles> <smiles>Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O</smiles> is A dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of immunomodulator .   It is also related to or classified as dicarboximide  . It is also related to or classified as isoindoles , aromatic amine , piperidones .


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


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10R)-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]cyclohexanecarboxamide. 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[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1</smiles> <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexadecanoylglycine.


The molecule <smiles>[H]O[Se]([O-])(=O)=O</smiles> <smiles>[H]O[Se]([O-])(=O)=O</smiles> is hydrogenselenate. It is a conjugate acid of selenate . It is also related to or classified as selenium oxoanion .


The molecule <smiles>C([C@@H](C(=O)O)N)C(=O)O</smiles> is the L-enantiomer of aspartic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is an aspartate family amino acid, a proteinogenic amino acid, an aspartic acid and a L-alpha-amino acid. It is a conjugate acid of a L-aspartate(1-). It is an enantiomer of a D-aspartic acid.


The molecule <smiles>CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCC</smiles> is a phosphatidylcholine 32:2 in which the acyl group at both positions 1 and 2 is (9E)-hexadecenoyl respectively. It has a role as a mouse metabolite.


The molecule <smiles>CCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> <smiles>CCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 3-oxohexanoyl as the acyl substituent. It is also related to or classified as N-acyl-L-homoserine lactone  .


The molecule <smiles>C(CCCCCCCC)CCCCCCC(CC(O)=O)=O</smiles> <smiles>C(CCCCCCCC)CCCCCCC(CC(O)=O)=O</smiles> is A 3-oxo fatty acid derived from stearic acid. Its functional parent is octadecanoic acid . It is also related to or classified as 3-oxo fatty acid .


The molecule <smiles>COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O</smiles> <smiles>COc1cc(C[C@@H]2NCCc3cc(OC)c(O)cc23)ccc1O</smiles> is (S)-nororientaline. Its functional parent is (S)-norlaudanosoline . It is also related to or classified as nororientaline  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[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)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[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)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)COP(=O)(O)O)O)O)O)O)O</smiles> is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)O)N</smiles> is an L-glutamic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamic acid derivative. It is a conjugate acid of a N-(alpha-L-glutamyl)-2-naphthylamine(1-).


The molecule <smiles>C([C@@H](C([C@H](CO)O)O)O)O</smiles> is the L-enantiomer of arabinitol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-arabinitol.


The molecule <smiles>CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O</smiles> is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine, a 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 6-azathymine.


The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1)OC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plant of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>[Na+].C(=O)([O-])CC</smiles> <smiles>[Na+].C(=O)([O-])CC</smiles> is an organic sodium salt comprising equal numbers of sodium and propionate ions. It has the role of food preservative . It has the role of antifungal drug . It is also related to or classified as organic sodium salt .


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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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>CCCCCCCCCCCCCCCCCC(=O)OCC</smiles> is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and an octadecanoate ester.


The molecule <smiles>C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)O</smiles> is a tricarboxylic acid dianion. It is a conjugate base of a benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of a benzene-1,3,5-tricarboxylate(3-).


The molecule <smiles>CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(O)=O)c(C)cc2C1(C)C</smiles> <smiles>CC[C@H]1[C@H](C(C)C)c2cc(C(=O)CCC(O)=O)c(C)cc2C1(C)C</smiles> is an indane derivative in which the indane skeleton is substituted by an ethyl group at C-2, geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is also related to or classified as 4-oxo monocarboxylic acid , indanes .


The molecule <smiles>[C-]#[N+]C1=CC2=CC(=C(C=C2OC1=O)O)O</smiles> is a hydroxycoumarin that is coumarin substituted by an isocyano group at position 3 and hydroxy groups at positions 6 and 7. It has a role as a bacterial metabolite and an iron chelator. It is an isocyanide and a hydroxycoumarin.


The molecule <smiles>O1C=N1</smiles> <smiles>O1C=N1</smiles> is oxazirene. It is also related to or classified as mancude organic heteromonocyclic parent , monocyclic heteroarene , one-carbon compound .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)[NH3+])[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)[NH3+])[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> is A primary ammonium ion derivative resulting from the protonation of the primary amino group of beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine. The major species at pH 7.3. It is a conjugate acid of beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P(=O)([O-])[O-]</smiles> <smiles>O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[O-]P(=O)([O-])[O-]</smiles> is A hydrate that is the decahydrate form of trisodium phosphate. It is also related to or classified as hydrate .


The molecule <smiles>[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an iridoid monoterpenoid that is 1,4a,7,7a-tetrahydrocyclopenta[c]pyran substituted by a beta-D-glucopyranosyloxy group at position 1, a carboxylic acid group at position 4, and at position 7 by a hydroxy and hydroxymethyl groups respectively (the 1S,4aS,7R,7aS diastereomer). It has the role of metabolite . It has the role of anti-inflammatory agent . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as monocarboxylic acid , cyclopentapyran , iridoid monoterpenoid , monosaccharide derivative .


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)S(=O)(=O)C3=CC=C(C=C3)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. 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=C3C(=C2O)C=CC(=C3O)O</smiles> is an anthracenetriol having the three hydroxy substituents at the 1-, 2- and 10-positions. It has a role as an allergen.


The molecule <smiles>CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of alverine. It has a role as an antispasmodic drug. It is a hydrochloride and an organoammonium salt. It contains an alverine(1+).


The molecule <smiles>C1=CC(=CC(=C1)OCC(CN)O)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N</smiles> is a racemic analogue of Ro 320-1195, where the terminal hydroxy group is replaced by an amino group. It is a benzoylpyrazole, an organofluorine compound and a primary amino compound. It derives from a Ro 320-1195.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is dianion of N-acetyl-beta-D-glucosamine 6-phosphate. It is also related to or classified as N-acetyl-D-glucosamine 6-phosphate(2-)  .


The molecule <smiles>C[C@@H](O)CC([O-])=O</smiles> <smiles>C[C@@H](O)CC([O-])=O</smiles> is the conjugate base of (R)-3-hydroxybutyric acid. It has the role of human metabolite . It is also related to or classified as 3-hydroxybutyrate  .


The molecule <smiles>CC1=C(C=C(C(=C1C)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is a polyprenylhydroquinone that is 2,3-dimethylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a member of hydroquinones and a polyprenylhydroquinone.


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(C)=O)C1=CC(=O)OC1</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(C)=O)C1=CC(=O)OC1</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(=CC=C4)O)O</smiles> is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid. It derives from a benzoyl-CoA and a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-hydroxybenzoyl-CoA(4-).


The molecule <smiles>C(CCC/C=C/C(=O)O)CCCO</smiles> is an omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly. It has a role as an animal metabolite. It is a medium-chain fatty acid, an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.


The molecule <smiles>CC(C/C=C/C=C\\CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)CC(C)OC(=O)N)O</smiles> is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.


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)NC3=CC=C(C=C3)OC</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)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Na+].C(CCCCCCCCCC)CCCCCCC(=O)[O-]</smiles> <smiles>[Na+].C(CCCCCCCCCC)CCCCCCC(=O)[O-]</smiles> is an organic sodium salt comprising equal numbers of sodium and stearate ions. It has the role of detergent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA.


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 member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has a role as an antineoplastic agent and a human xenobiotic metabolite. It is a prostaglandins J and a homoallylic alcohol. It derives from a prostaglandin J3. It is a conjugate acid of a Delta(12)-prostaglandin J3(1-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9R,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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(NC(=C1CCC(=O)[O-])CC2=C(C(=C(N2)/C=C/3\\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)/C=C/5\\C(=C(C(=O)N5)C=C)C</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a mono(glucosyluronic acid)bilirubin.


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)O)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)O)O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> <smiles>C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> is A thienopyrimidine that is 5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the amino group at position 4 has been substituted by an N-(1-benzylpyrrolidin-3-yl) group. It is also related to or classified as thienopyrimidine  . It is also related to or classified as pyrrolidines , secondary amino compound , tertiary amino compound .


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)CC4CC4</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)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]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>O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O</smiles> <smiles>O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O</smiles> is A hydrate that is the nonahydrate form of sodium silicate. It is also related to or classified as hydrate .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plant of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>O=C1C=2N(C=CC2)[C@@H](C1)C(=O)O</smiles> <smiles>O=C1C=2N(C=CC2)[C@@H](C1)C(=O)O</smiles> is (2S)-4-oxo-1-azabicyclo<3.3.0>octa-5,7-diene-2-carboxylic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCCCC(=O)CC(=O)O</smiles> is an oxo fatty acid that is the 3-oxo derivative of decanoic acid. It derives from a decanoic acid. It is a conjugate acid of a 3-oxodecanoate.


The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O</smiles> is a beta-D-glucoside with 2-(4-hydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.


The molecule <smiles>O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2OC)O)C</smiles> <smiles>O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2OC)O)C</smiles> is Emericellolide B. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>CC(C)[C@H]1CC(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O</smiles> <smiles>CC(C)[C@H]1CC(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is also related to or classified as 4-oxo monocarboxylic acid , indanes .


The molecule <smiles>[H+].CC1=NC=C(N1CCO)[N+](=O)[O-]</smiles> is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of a metronidazole.


The molecule <smiles>C(CN(C=O)O)CP(=O)(O)O</smiles> is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has a role as an antimicrobial agent, an EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor and a bacterial metabolite. It is a member of phosphonic acids and a hydroxamic acid.


The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as spiro-epoxide , diterpene lactone .


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)C</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)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]1(C[C@]2([C@@H](O1)CC(=O)O2)C)CCCCCCCCCCCCC3=CC=CC=C3</smiles> is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.


The molecule <smiles>CCC(C)C(=O)NCC(=O)O</smiles> is a N-acylglycine that is glycine substituted by a 2-methylbutanoyl group at the N atom. It has a role as a human metabolite. It derives from a 2-methylbutyric acid.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'. It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is a conjugate acid of quercetin 4'-O-beta-D-glucopyranoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as flavonols  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as monosaccharide derivative , quercetin O-glucoside .


The molecule <smiles>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is an isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antibacterial agent, an antiinfective agent, an epitope, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent, a P450 inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a sulfonamide, a member of isoxazoles, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>O[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> <smiles>O[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid. Its functional parent is butyrate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(\C)=C\C)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(\C)=C\C)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


The molecule <smiles>C(=O)(O)OP(=O)(O)O</smiles> is an acyclic mixed acid anhydride formed by condensation of phosphoric acid with carbonic acid. It is an acyclic mixed acid anhydride, an organic phosphate and a one-carbon compound. It is a conjugate acid of a carboxyphosphate(2-).


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


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])N</smiles> is an optically active form of phenylalaninate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a phenylalaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-phenylalanine. It is an enantiomer of a D-phenylalaninate.


The molecule <smiles>CCCCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is a monounsaturated fatty acid that is nonadecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between the carbons at positions 9 and 10. It has been isolated from the spores of reishi mushroom, Ganoderma lucidum, and found to inhibit tumour cell proliferation and induce apoptosis of HL-60 cells. It has a role as a fungal metabolite, an apoptosis inducer and an antineoplastic agent. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid.


The molecule <smiles>CC[C@H](C)[C@@H](/C=C/[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus.


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A CMP-sugar having pseudaminic acid as the sugar component. Its functional parent is pseudaminic acid . It is a conjugate acid of CMP-pseudaminate . It is also related to or classified as CMP-sugar  .


The molecule <smiles>C1=CC2=C(C=C1)[C@H](CC2)NC3=C4C(=NC=N3)N(C=C4)[C@@H]5C[C@H]([C@H](C5)O)COS(N)(=O)=O</smiles> <smiles>C1=CC2=C(C=C1)[C@H](CC2)NC3=C4C(=NC=N3)N(C=C4)[C@@H]5C[C@H]([C@H](C5)O)COS(N)(=O)=O</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as cyclopentanols , pyrrolopyrimidine , indanes , secondary amino compound , sulfamidate .


The molecule <smiles>[O-]P([O-])([O-])=[Se]</smiles> <smiles>[O-]P([O-])([O-])=[Se]</smiles> is A trivalent inorganic anion obtained by removal of all three protons from selenophosphoric acid. It has the role of human metabolite . It is also related to or classified as phosphorus oxoanion , trivalent inorganic anion .


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1</smiles> <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .


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


The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O</smiles> is a gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3. It has a role as a plant metabolite. It is a conjugate base of a gibberellin A3.


The molecule <smiles>CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N</smiles> is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has a role as an antibacterial agent.


The molecule <smiles>C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as an antifungal agent and a metabolite. It is a labdane diterpenoid and a tertiary alcohol.


The molecule <smiles>C1C(C(C(O1)O)O)O</smiles> is a triol consisting of tetrahydrofuran with three hydroxy substituents located at position 2, 3 and 4. It is a member of oxolanes, a triol and a lactol.


The molecule <smiles>CCCC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C=C4)C3C2=O)C(N)=O)[C@@H]1O</smiles> <smiles>CCCC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C=C4)C3C2=O)C(N)=O)[C@@H]1O</smiles> is A glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has the role of hapten . It is also related to or classified as glycopeptide  . It is also related to or classified as butyrate ester  .


The molecule <smiles>C1CCC2=C(C1)N3C(=O)C(=CN=C3S2)NC(=O)C4=CC=C(C=C4)F</smiles> <smiles>C1CCC2=C(C1)N3C(=O)C(=CN=C3S2)NC(=O)C4=CC=C(C=C4)F</smiles> is 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-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>C1[C@]2(CC(CC([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)=O)=O)[H]</smiles> <smiles>C1[C@]2(CC(CC([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)=O)=O)[H]</smiles> is 17beta-hydroxyandrostan-1,3-dione. It is also related to or classified as steroid 1,3-dione  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as anabolic androgenic steroid .


The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CO</smiles> <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CO</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .    It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as triol , carbobicyclic compound , diterpene lactone .


The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydroartemisinic acid. The major species at pH 7.3. It is a conjugate base of a dihydroartemisinic acid.


The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is sedoheptulose 1,7-bisphosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is sedoheptulose . It is a conjugate acid of sedoheptulose 1,7-bisphosphate(4-) . It is also related to or classified as ketoheptose phosphate , sedoheptulose derivative .


The molecule <smiles>CCCCCC(C(C(/C=C/C#CC#CC(C=C)O)OC)OCCCCC(=O)OC)O</smiles> is an acetylenic compound that is (8E)-heptadeca-1,8-diene-4,6-diyne substituted by hydroxy group at positions 6 and 15, a methoxy group at position 8 and a (5-methoxy-5-oxopentyl)oxy group at position 7. Isolated from Centella asiatica, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diether, a secondary alcohol, a diol, an acetylenic compound and a methyl ester.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.


The molecule <smiles>C=1C(=CC(=C(O)C1OC)OC)C([O-])=O</smiles> <smiles>C=1C(=CC(=C(O)C1OC)OC)C([O-])=O</smiles> is A methoxybenzoate that is the conjugate base of syringic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxybenzoate , methoxybenzoate .


The molecule <smiles>CCCCCCCCCCCCCCC(N)C(O)=O</smiles> <smiles>CCCCCCCCCCCCCCC(N)C(O)=O</smiles> is an alpha-amino fatty acid of chain length C16. It is also related to or classified as alpha-amino fatty acid .


The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


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=CC=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=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>O1C=2C(=C(O)C(OC)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3</smiles> <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3</smiles> is Mosloflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl)OC(C)=O</smiles> <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organochlorine compound  . It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as diterpene lactone .


The molecule <smiles>Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1</smiles> <smiles>Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1</smiles> is A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. It has the role of geroprotector . It has the role of antidepressant . It has the role of adrenergic uptake inhibitor . It has the role of dopaminergic antagonist . It has the role of serotonin uptake inhibitor . It is also related to or classified as dibenzooxazepine .


The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a S-substituted L-cysteine. It is a conjugate acid of a 16(S)-cystein-S-yl,17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).


The molecule <smiles>C(/C(=C\\C(=O)[O-])/C(=O)[O-])C(=O)[O-]</smiles> is an aconitate(3-) that is the conjugate base of trans-aconitic acid. It has a role as a fundamental metabolite. It is a conjugate base of a trans-aconitic acid.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is an omega-6 fatty acid that is hexatriacontanoic acid having four double bonds located at positions 21, 24, 27 and 30 (the 21Z,24Z,27Z,30Z-isomer). It is an omega-6 fatty acid, a hexatriacontatetraenoic acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoate.


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


The molecule <smiles>C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](C#N)C(C)(C)C</smiles> is the stereoisomer of 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide obtained by formal condensation of the carboxy group of (S)-2-cyano-3,3-dimethylbutanoic acid with the amino group of (R)-1-(2,4-dichlorophenyl)ethylamine. It is an enantiomer of a (1R,2R)-diclocymet.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CSC3=NC=NN3</smiles> <smiles>CCOC(=O)C1=C(SC=C1C2=CC=CS2)NC(=O)CSC3=NC=NN3</smiles> is 2-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino]-4-thiophen-2-yl-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as thiophenes , ring assembly .