The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC</smiles> is an aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. It has a role as an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is an aza-steroid, a member of maleimides and an aromatic ether. It derives from a 17beta-estradiol.


The molecule <smiles>CCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCC</smiles> is a phosphatidic acid in which both of the phosphatidyl acyl groups are specified as decanoyl. It is a phosphatidic acid and a decanoate ester. It is a conjugate acid of a didecanoylphosphatidate(2-).


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It derives from a lithocholic acid. It is a conjugate acid of a taurolithocholate.


The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=NC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=NC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-pyridin-4-ylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A tetrapeptide that is Ser-Asp-Lys-Pro in which the N-terminal amino group carries an acetyl group. It is selective inhibitor of primitive haematopoietic cell proliferation and exhibits anti-inflammatory, anti-fibrotic, and pro-angiogenic properties. It has the role of anti-inflammatory agent . It has the role of pro-angiogenic agent . Its functional parent is Ser-Asp-Lys-Pro . It is a conjugate acid of goralatide(1-) . It is also related to or classified as tetrapeptide  .


The molecule <smiles>C1=CC2=C(C3=C(C4=C(C=C3)C=C(C=C4)O)OC2=C5C1=CC(=O)C=C5)C6=C(C=CC(=C6)C(=O)O)C(=O)O</smiles> is a carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.


The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O</smiles> is A peptide anion obtained by removal of protons from the two carboxy groups as well as protonation of the primary amino group of goralatide; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C[C@@]1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4</smiles> is a 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has a role as a fungicide, an agrochemical, a mitochondrial cytochrome-bc1 complex inhibitor and a quinone outside inhibitor. It is an enantiomer of a (R)-famoxadone.


The molecule <smiles>[Cu]</smiles> is a copper group element atom and a metal allergen. It has a role as a micronutrient and an Escherichia coli metabolite.


The molecule <smiles>OC1=CC=CC(O)=C1C(=O)C1=CC(Cl)=C(Cl)N1</smiles> <smiles>OC1=CC=CC(O)=C1C(=O)C1=CC(Cl)=C(Cl)N1</smiles> is A member of the class of resorcinols that is resorcinol in which the hydrogen at position 2 is replaced by a 4,5-dichloro-1H-pyrrole-2-carbonyl group. It is a natural product found in Pseudomonas fluorescens which exhibits antibacterial properties and is a strong inducer of caspase-3-dependent apoptosis. It has the role of antibacterial agent . It has the role of antifungal agent . It has the role of apoptosis inducer . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as polyketide  .      It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrroles , resorcinols , organochlorine pesticide , beta-hydroxy ketone , aromatic ketone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-D-glucopyranose and D-galactitol residues joined in sequence by a (1->6) glycosidic bond. It derives from a galactitol and an alpha-D-galactose.


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA. It has a role as a human metabolite. It is a multi-methyl-branched fatty acyl-CoA(4-), a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a phytanoyl-CoA.


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)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</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)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[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>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)=O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1C)CC(O)C5C</smiles> <smiles>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)=O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1C)CC(O)C5C</smiles> is Aurantinin B. It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid .


The molecule <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.C1CN(CCC1C(=O)ON2C(=O)CCC2=O)C(=O)COC3=CC(=C4C=CC5=C(C=C(C6=C5C4=C3C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is a fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 405(3-). It derives from a hydride of a pyrene.


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)C3=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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9R,10R)-9-[[benzenesulfonyl(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-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 3-oxo-5beta-steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholanate.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. It is a beta-D-glucoside, a hydroxycinnamic acid and a monosaccharide derivative. It derives from a trans-caffeic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-caffeate.


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/CCCCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-hexadecenedioyl-CoA.


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O</smiles> is A UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) in which the muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-)  .


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


The molecule <smiles>CCCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate that is the conjugate base of pentylglucosinolic acid. It is a conjugate base of a pentylglucosinolic acid.


The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO</smiles> is an endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol. It has a role as a human metabolite. It is an endocannabinoid and a 2-acylglycerol 20:4. It derives from an arachidonic 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)CC4CC4)[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)CC4CC4)[C@H](C)CO</smiles> is 4-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-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>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-).


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)O)O)O)O</smiles> is a linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence.


The molecule <smiles>CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> <smiles>CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(N)=O</smiles> is A dipeptide composed of L-leucine and L-methioninamide units joined by a peptide linkage. It is a noncompetitive inhibitor of Gap1 transport. Its functional parent is L-leucine . Its functional parent is L-methioninamide . It is also related to or classified as dipeptide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>OCC(O)CO[N+]([O-])=O</smiles> <smiles>OCC(O)CO[N+]([O-])=O</smiles> is A mononitroglycerol that is glycerol in which the hydrogen atom of the hydroxy group at position 1 is replaced by a nitro group. It is also related to or classified as primary alcohol  . It is also related to or classified as diol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as mononitroglycerol .


The molecule <smiles>OC(=O)C1=C2SSC2=CC=CC1=O</smiles> <smiles>OC(=O)C1=C2SSC2=CC=CC1=O</smiles> is A monocarboxylic acid that is 8,9-dithiabicyclo[5.2.0]nona-1,3,6-triene substituted by a carboxy group at position 2 and an oxo group at position 3. It is a broad spectrum antibiotic produced by the marine bacterium Phaeobacter inhibens that also acts as a signalling molecule at lower concentrations. It has the role of toxin . It has the role of antibacterial agent . It has the role of signalling molecule . It has the role of marine metabolite . It has the role of bacterial metabolite .   It is also related to or classified as organic disulfide  . It is also related to or classified as monocarboxylic acid , organic heterobicyclic compound , organosulfur heterocyclic compound , cyclic ketone .


The molecule <smiles>CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C</smiles> is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid.


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and myristoyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a tetradecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.


The molecule <smiles>OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-)  . It is also related to or classified as UDP-monosaccharide(2-)  . It is also related to or classified as UDP-D-glucose(2-)  . It is also related to or classified as NDP-alpha-D-glucose(2-)  . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])N=NC2=CC=C(C=C2)S(=O)(=O)[O-]</smiles> is a benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is a member of benzenesulfonates, a monocarboxylic acid anion and a member of azobenzenes. It is a conjugate base of a 4-carboxy-4'-sulfoazobenzene.


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> is [(8R,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The 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-oleoylglycine.


The molecule <smiles>C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(6R,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1CCO[C@H](C1)C=C(C)C</smiles> is a rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is an enantiomer of a (2S,4S)-rose oxide.


The molecule <smiles>CCC(=O)OC1=CC=CC(=C1)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. It is a carboxylic ester and a member of phenols. It derives from a resorcinol and a propionic acid.


The molecule <smiles>CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)O)O</smiles> is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is an azamacrocycle, a heterodetic cyclic peptide, a semisynthetic derivative, an echinocandin and an antibiotic antifungal drug.


The molecule <smiles>C1CC1CN2[C@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> <smiles>C1CC1CN2[C@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is [(2R,3S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA.


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(N)=O</smiles> is A peptide cation that is the conjugate acid of L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of L-Leu-L-Met-NH2 . It is also related to or classified as peptide cation .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is the dianion of Alexa Fluor 488 para-isomer. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.


The molecule <smiles>C1COCCC1C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-threonine.


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)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)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C(C(=CC=C1)OC)OCC[NH2+]CC2COC3=CC=CC=C3O2</smiles> is an organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine.


The molecule <smiles>CC(C)CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> <smiles>CC(C)CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxopalmitoyl-CoA.


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](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc.


The molecule <smiles>CCCCCC(C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)C2=CC=CN2</smiles> is an oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrroles, an alkaloid, an oxazinane and a methyl ester.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)NO</smiles> is an aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. It has a role as a bacterial metabolite. It is an aminobenzoic acid and a member of hydroxylamines.


The molecule <smiles>CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has the role of epitope .  It is also related to or classified as tertiary amine  . It is also related to or classified as monocarboxylic acid , C-nitro compound .


The molecule <smiles>C1=C(N=C(NC1=O)[O-])[O-]</smiles> is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is a conjugate base of a barbituric acid.


The molecule <smiles>N[C@@H](O)Cc1c[nH]c2ccccc12</smiles> <smiles>N[C@@H](O)Cc1c[nH]c2ccccc12</smiles> is A tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer). It is also related to or classified as tryptamines .


The molecule <smiles>CC1=C(C(=C(C=C1)C(=O)O)N)O</smiles> is an aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4. It has a role as a bacterial metabolite. It is a monohydroxybenzoic acid and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxy-4-methylanthranilate.


The molecule <smiles>CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B2.


The molecule <smiles>C[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CC3=CC=CC=C3)N</smiles> <smiles>C[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CC3=CC=CC=C3)N</smiles> is A non-ribosomal tripeptide with antibacterial activity of sequence D-Phe-D-Ala-Trp synthesized by the bee pathogenic bacterium Paenibacillus larvae. It has the role of antibacterial agent . It has the role of bacterial metabolite .   It is also related to or classified as secondary amine  . It is also related to or classified as primary amine  . It is also related to or classified as carboxylic acid  . It is also related to or classified as tripeptide  . It is also related to or classified as benzenes , indoles .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC2=O</smiles> is A  homodetic cyclic peptide that is a dipeptide composed of L-proline and L-tyrosine joined by peptide linkages. It has the role of metabolite . Its functional parent is L-proline . Its functional parent is L-tyrosine .  It is also related to or classified as phenols  . It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide , pyrrolopyrazine .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


The molecule <smiles>C1CC(C1)CNC[C@@H]2[C@@H]([C@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CC(C1)CNC[C@@H]2[C@@H]([C@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> is [(2S,3S,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[Te]C</smiles> <smiles>C[Te]C</smiles> is an  organotellurium compound in which the tellurium atom is covalently  bonded to two methyl groups. A xenobiotic metabolite produced by certain strains of bacteria exposed to tellurium containing compounds. It has the role of NMR chemical shift reference compound . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as organotellurium compound .


The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O</smiles> is a member of the class of dihydroflavonols that is the 2,3-dihydro derivative of gossypetin. It is a hexahydroxyflavanone, a member of 3'-hydroxyflavanones, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a gossypetin.


The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-L-arabinonic acid.


The molecule <smiles>CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc4OC(C)(C)C=Cc4c3O2)c1O</smiles> <smiles>CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc4OC(C)(C)C=Cc4c3O2)c1O</smiles> is an  extended flavonoid that is (2S)-flavanone substituted b y hydroxy groups at positions 5 and 2', prenyl group at position  3 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . It is also related to or classified as organic heterotricyclic compound , dihydroxyflavanone , extended flavonoid .


The molecule <smiles>[B-]1(N2C(=CC=C2C3=CC=C(C=C3)OCC(=O)OC)C=C4[N+]1=C(C=C4)C5=CC=CS5)(F)F</smiles> is a BODIPY dye and a methyl ester. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.


The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=CC=CC=C5N2)C</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heteropentacyclic compound.


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCC)CCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCC)CCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is valproyl-CoA(4-). Its functional parent is valproate . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC</smiles> is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-(methylsulfanyl)phenyl group. It exhibits acaricidal and insecticidal activities. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an avicide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It derives from a 4-(methylsulfanyl)-m-cresol.


The molecule <smiles>CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of a 1,3,4-thiadiazole nucleus with a methyl substituent at C-5 and a 4-aminobenzenesulfonamido group at C-2. It has a role as an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antiinfective agent and a drug allergen. It is a sulfonamide, a member of thiadiazoles and a sulfonamide antibiotic.


The molecule <smiles>C1=CC(=CC=C1/C=C\\2/C(=O)C3=C(O2)C=C(C=C3)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 6 and 4' respectively. It has a role as a plant metabolite. It derives from an aurone.


The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CCCNC(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=O)O)CCO</smiles> is a monoterpenoid that is (2E)-oct-2-enoic acid substituted by hydroxy group at position 8 and methyl groups at positions 2 and 6 respectively (the 6R stereoisomer). Isolated from the Chinese herb Cistanche salsa, It exhibits anti-osteoporotic activity. It has a role as a metabolite and a bone density conservation agent. It is a monoterpenoid and a hydroxy monocarboxylic acid.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2=O)(C)C</smiles> is a butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.


The molecule <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from N-acetyl-L-seryl and L-aspartic acid residues. Its functional parent is L-aspartic acid . Its functional parent is N-acetyl-L-serine . It is a conjugate acid of N-acetyl-L-seryl-L-aspartate(2-) . It is also related to or classified as dipeptide  .


The molecule <smiles>CC1(CCN1C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N)C</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 2,2-dimethylazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.


The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O</smiles> <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino group and the amino terminus of Lys-Pro; major species at pH 7.3. It is a conjugate acid of Lys-Pro . It is also related to or classified as peptide cation .


The molecule <smiles>O=C1OC(C2=CC(OC)=C(OC)C(=C2)OC)=CC3=C1C[C@]4(O)[C@@]56C(=O)CC(C([C@]5(O)CC[C@]4(O3)C)(C)C)OC6</smiles> <smiles>O=C1OC(C2=CC(OC)=C(OC)C(=C2)OC)=CC3=C1C[C@]4(O)[C@@]56C(=O)CC(C([C@]5(O)CC[C@]4(O3)C)(C)C)OC6</smiles> is Territrem B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl</smiles> is a dichlorobiphenyl carrying chloro groups at positions 4 and 4' respectively. It is a dichlorobiphenyl and a member of monochlorobenzenes.


The molecule <smiles>C[N+](C)([11CH3])CCO</smiles> is a choline in which one of the methyl carbons is replaced by an (11)C isotope. An intravenous radioactive diagnostic agent used (in the form of its chloride salt) as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive imaging agent and a radioactive tracer. It is a member of cholines and an (11)C-modified compound.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCC</smiles> is a glycolipid that consists of 1,2-diacyl-sn-glycerol having dodecanoyl as the acyl groups and an alpha-D-galactosyl-(1->6)-beta-D-galactosyl residue attached at position 3. It is a glycoglycerolipid and a disaccharide derivative.


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C</smiles> is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxocholoyl-CoA(4-).


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is a conjugate base of a steviol.


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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is an undecaasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino oligosaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N[C@H]2CO)CN(CC(C)C)C(=O)C3=CC=CC=N3</smiles> is LSM-41373. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> <smiles>COCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=CC=N3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane with 16 carbon atoms. It is a component of essential oil isolated from long pepper. It has a role as a plant metabolite, a volatile oil component and a non-polar solvent.


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@H]1O</smiles> is an organic cation obtained by protonation of the amino groups of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose. It is a conjugate acid of 2,6-diamino-2,3,6-trideoxy-alpha-D-glucose . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.


The molecule <smiles>C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F</smiles> is a dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a member of quinolines, a dihydroxy monocarboxylic acid, a member of cyclopropanes, a statin (synthetic) and a member of monofluorobenzenes. It is a conjugate acid of a pitavastatin(1-).


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside.


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7S,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1(OC([C@]2([C@](C=C1)([C@]3([C@H](CC2)C)O[C@@]45[C@@](C3)(C)[C@H]([C@@]6([C@@H]([C@](O4)(OC6=O)C)O5)[H])C)CO)[H])(C)C)=O</smiles> <smiles>C1(OC([C@]2([C@](C=C1)([C@]3([C@H](CC2)C)O[C@@]45[C@@](C3)(C)[C@H]([C@@]6([C@@H]([C@](O4)(OC6=O)C)O5)[H])C)CO)[H])(C)C)=O</smiles> is novofumigatonin.    It is also related to or classified as ortho ester  . It is also related to or classified as organic heteropolycyclic compound , cyclic ketone , meroterpenoid .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCC(=O)[O-]</smiles> is a chlorophenoxyacetate anion that is the conjugate base of (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2,4-D.


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> is A UDP-N-acetylmuramoyl-L-alanyl-D-glutamate in which the muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-glutamate(4-) . It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid  .


The molecule <smiles>C/C(=C/C[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/C=C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.


The molecule <smiles>CC(=O)Nc1ccc(cc1)C(O)=O</smiles> <smiles>CC(=O)Nc1ccc(cc1)C(O)=O</smiles> is A amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4. Its functional parent is 4-aminobenzoic acid . It is a conjugate acid of 4-acetamidobenzoate . It is also related to or classified as amidobenzoic acid .


The molecule <smiles>C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O</smiles> is a lignan that consists of buta-1,3-diene substituted by 4-hydroxybenzyl groups at positions 2 and 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan and a member of phenols.


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)F</smiles> is LSM-41382. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(SN=N1)C2=NNC3N2N=C(S3)C(Cl)(Cl)Cl</smiles> is a triazolothiadiazole that is 1,7a-dihydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole substituted by a 4-methyl-1,2,3-thiadiazol-5-yl group at position 3 and by a trichloromethyl group at position 6. It is a fungicide with a wide spectrum of activity and inhibits the enzymatic activity of pyruvate kinase. It has a role as a fungicide and an EC 2.7.1.40 (pyruvate kinase) inhibitor. It is a member of thiadiazoles, an organochlorine compound and a triazolothiadiazole.


The molecule <smiles>C1(OC([C@]2([C@](CC1)([C@]3([C@H](CC2)C)OC=4[C@](C3)([C@H]([C@@H](C(C4C)=O)C(=O)OC)C)C)C)[H])(C)C)=O</smiles> <smiles>C1(OC([C@]2([C@](CC1)([C@]3([C@H](CC2)C)OC=4[C@](C3)([C@H]([C@@H](C(C4C)=O)C(=O)OC)C)C)C)[H])(C)C)=O</smiles> is asnovolin A. It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotetracyclic compound , cyclic ketone , meroterpenoid .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the tetra-anion obtained by removing protons from the phosphate and carboxylic acid groups of coenzyme gamma-F420-2. It has a role as a coenzyme. It is a tricarboxylic acid anion, a dialkyl phosphate anion, a ribitol phosphate and a member of pyrimidoquinolines. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate base of a coenzyme gamma-F420-2.


The molecule <smiles>CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> <smiles>CN1CCCC(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-41298. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)O)CO</smiles> is a 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has a role as a general anaesthetic, a GHB receptor agonist, a sedative and a neurotoxin. It is a 4-hydroxy monocarboxylic acid and a hydroxybutyric acid. It derives from a butyric acid. It is a conjugate base of a 4-hydroxybutyrate.


The molecule <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> <smiles>CCC(=O)N1C[C@@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6S,7S,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN)C(N)=O</smiles> is A tripeptide composed of glycine, L-leucine and L-methioninamide joined in sequence by peptide linkages. It is a C-terminal fragment of substance P. Its functional parent is glycine . Its functional parent is L-leucine . Its functional parent is L-methioninamide . It is also related to or classified as tripeptide  .


The molecule <smiles>C1C[NH2+]C[C@H]1OC2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)O[C@H]4CC[NH2+]C4)C5=CC=C(C=C5)F)C6=CC(=C(C=C6)F)F</smiles> is an ammonium ion derivative that is the conjugate acid of 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide, obtained by the protonation of the two pyrrolidine moieties. It is the major microspecies at pH 7.3. It is a conjugate acid of a 3',4'-difluoro-N-{4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-yl}-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxamide.


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


The molecule <smiles>CC1=CC(=CC(=C1N)S(=O)(=O)[O-])C(=C2C=CC(=[NH+]C3=CC=C(C=C3)S(=O)(=O)[O-])C=C2)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue. It has a role as a histological dye. It contains a NSC 56820(2-).


The molecule <smiles>CC1=C2C(=CC=C1CNC3=CC(OC)=C(C(=C3)OC)OC)N=C(N=C2N)N</smiles> <smiles>CC1=C2C(=CC=C1CNC3=CC(OC)=C(C(=C3)OC)OC)N=C(N=C2N)N</smiles> is trimetrexate. It has the role of antifungal drug . It is also related to or classified as quinazolines .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41312. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C</smiles> is a diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It derives from a hydride of a taxane.


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-41386. 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\C=C/CC\C=C\C=C\C(=O)NCC(C)C</smiles> <smiles>C\C=C\C=C\C=C/CC\C=C\C=C\C(=O)NCC(C)C</smiles> is an enamide obtained by the formal condensation of 2-methylpropanamine with tetradeca-2,4,8,10,12-pentaenoic acid (the 2E,4E,8Z,10E,12E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of plant metabolite . Its functional parent is 2-methylpropanamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as enamide  .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CN)O)O)O</smiles> is a CMP-sugar having 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from an 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid. It is a conjugate acid of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-).


The molecule <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@@](C)(OC)[C@]21[H])C(C)C</smiles> <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CC[C@@](C)(OC)[C@]21[H])C(C)C</smiles> is epicubebol methyl ether. 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)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</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)C3=CC=NC=C3</smiles> is N-[[(3S,9S,10S)-12-[(2R)-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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C(=O)O)O.C[C@@H](C(=O)O)O</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-lactic acid. It has a role as a food acidity regulator. It contains a (S)-lactic acid and a (R)-lactic acid. It is a conjugate acid of a lactate.


The molecule <smiles>CC12C3C(C1NC(=O)NC2=O)NC(=O)N=C3N</smiles> is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,4,7(3H)-trione carrying additional methyl and amino substituents at positions 4a and 5 respectively. It has a role as a Mycoplasma genitalium metabolite.


The molecule <smiles>CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C</smiles> is an ergot alkaloid that is ergoline which contains a double bond between positions 8 and 9, and which is substituted by methyl groups at positions 6 and 8. It is a conjugate base of an agroclavine(1+).


The molecule <smiles>C\C=C\C=C\C=C\CC\C=C\C(=O)NCC(C)C</smiles> <smiles>C\C=C\C=C\C=C\CC\C=C\C(=O)NCC(C)C</smiles> is an enamide obtained by the fromal condensation of 2-methylpropanamine with  dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor . It has the role of plant metabolite . Its functional parent is 2-methylpropanamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as enamide  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@H]1[C@@H](C(=O)N/C(=C/Cl)/C(=O)N[C@@H](CC2=C(O1)CC(C2=O)O)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O</smiles> is a heterodetic cyclic peptide produced by the fungus Cochliobolus victoriae that is required for pathogenicity in the organism It has a role as a mycotoxin. It is a heterodetic cyclic peptide, an organochlorine compound and a secondary alpha-hydroxy ketone.


The molecule <smiles>[H][C@@]12CC[C@]34O[C@@H]3[C@@]([H])(OC4=O)c3c(C)coc3C[C@]1(C)O2</smiles> <smiles>[H][C@@]12CC[C@]34O[C@@H]3[C@@]([H])(OC4=O)c3c(C)coc3C[C@]1(C)O2</smiles> is linderadin. It has the role of metabolite . It is also related to or classified as dioxanes .


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


The molecule <smiles>C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O</smiles> is a phlorotannin that is oxanthrene-1,3,6,8-tetrol substituted by a 3,5-dihydroxyphenoxy moiety at position 4. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It derives from a phloroglucinol.


The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](OC(O)[C@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an aminotrisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by a beta-D-galactopyranosyl group and a beta-D-glucopyranosyl group, respectively. Its functional parent is beta-D-Glcp-(1->6)-D-GlcpNAc . Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as beta-D-galactoside  . It is also related to or classified as acetamides , amino sugar , amino trisaccharide .


The molecule <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)ccc21</smiles> <smiles>[H][C@@]12COc3cc(O)ccc3[C@]1([H])Oc1c(CC=C(C)C)c(OC)ccc21</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 3, a methoxy group at position 9 and a prenyl group at position 10. Isolated from  Erythrina glauca and Erythrina stricta, it exhibits anti-HIV-1 activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . It is also related to or classified as pterocarpans  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .


The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C[C@@H](O5)C(C)(C)O)O)C</smiles> is an extended flavonoid that is the 2R*-diastereomer of nigrasin C. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.


The molecule <smiles>[H][C@]12CCC3=C[C@@]([H])(OC3=O)c3c(C)coc3C[C@]1(C)O2</smiles> <smiles>[H][C@]12CCC3=C[C@@]([H])(OC3=O)c3c(C)coc3C[C@]1(C)O2</smiles> is pseudoneolinderane. It has the role of metabolite . It is also related to or classified as butenolide  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. 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)NC2=CC3=CC=CC=C3C=C2)NC(=O)CN</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


The molecule <smiles>C[C@@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (S)-methylmalonyl-CoA.


The molecule <smiles>C=1(C(=C(C(=C(C1Cl)C)C([H])=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(CC(C(O2)(C)C)=O)[H])\C)O</smiles> <smiles>C=1(C(=C(C(=C(C1Cl)C)C([H])=O)O)C/C=C(/CC/C=C(\C)/[C@@]2(CC(C(O2)(C)C)=O)[H])\C)O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a (2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by the soil fungus, Acremonium sclerotigenum. It is a promising drug candidate against the tropical disease, African trypanosomiasis. It has the role of antineoplastic agent . It has the role of antilipemic drug . It has the role of antiprotozoal drug . It has the role of angiogenesis inhibitor . It has the role of fungal metabolite . It is a conjugate acid of ascofuranone(1-) .    It is also related to or classified as dihydroxybenzaldehyde  . It is also related to or classified as sesquiterpenoid , resorcinols , tetrahydrofuranone , meroterpenoid , olefinic compound , monochlorobenzenes .


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](O)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](O)C(=O)O2</smiles> is A quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  .    It is also related to or classified as enone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetrol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is an isoquinoline alkaloid, a beta-D-glucoside and a methyl ester. It is a conjugate base of a deacetylipecoside(1+).


The molecule <smiles>[H][C@]12OC(=O)C(CCC=C(C)Cc3occ(C)c13)=C2</smiles> <smiles>[H][C@]12OC(=O)C(CCC=C(C)Cc3occ(C)c13)=C2</smiles> is linderalactone. It has the role of metabolite . It is also related to or classified as butenolide  .


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)NC3CCCCC3</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)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,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-methylurea. 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)CCCN(C)C</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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,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-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C=O)C</smiles> is a C21-steroid that is progesterone carrying two additional oxo substituents at positions 11 and 21 It is a 21-oxo steroid, an 11-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid and a steroid aldehyde. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.


The molecule <smiles>CC(=O)OC[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4[C@@H](OC5)O)C)OC(=O)C)C)(C)C</smiles> is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin with an additional acetoxy group at position 23. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-deoxoscalarin.


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])CC(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])CC(=O)O2</smiles> is A quassinoid isolated from  Ailanthus malabarica and Quassia indica and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  .    It is also related to or classified as enone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is GERI-BP001. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)NCC(C)(C)N</smiles> is a primary aliphatic amine that is propan-1,2-diamine substituted by an isopropyl group at N(1) and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a primary aliphatic amine and a secondary aliphatic amine.


The molecule <smiles>[H][C@@]12OC(=O)C(=C)[C@]1([H])[C@](C)(Cc1occ(C)c21)C=C</smiles> <smiles>[H][C@@]12OC(=O)C(=C)[C@]1([H])[C@](C)(Cc1occ(C)c21)C=C</smiles> is isolinderalactone. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NCC3CCCO3)CCOC</smiles> <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NCC3CCCO3)CCOC</smiles> is 2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]-N-(2-oxolanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[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=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10R)-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]-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=NC(=C(N1)CCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid and the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of a 5-(2-carboxylatoethyl)-4-oxo-4,5-dihydro-1H-imidazol-5-ide.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino pentasaccharide comprising one fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is a glucosamine oligosaccharide and an amino pentasaccharide.


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(C)=O)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(C)=O)C(=O)O2</smiles> is A quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  .    It is also related to or classified as acetate ester  . It is also related to or classified as enone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](C)[NH3+])O</smiles> is a cationic sphingoid obtained by protonation of the amino group of 1-deoxysphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxysphinganine.


The molecule <smiles>[H][C@]12[C@@H](C)CCC[C@@]1(O)[C@]1(C)CC[C@@H]2C(C)(C)O1</smiles> <smiles>[H][C@]12[C@@H](C)CCC[C@@]1(O)[C@]1(C)CC[C@@H]2C(C)(C)O1</smiles> is daibuoxide. It has the role of metabolite . It is also related to or classified as oxanes .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. 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)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-[(2R)-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@@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,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O</smiles> is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 4 and a methoxy group at position 7 respectively. It has a role as a plant metabolite, an antidiarrhoeal drug and an antineoplastic agent. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone.


The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4(O)CC(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4(O)CC(=O)O2</smiles> is A quassinoid  isolated from  Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as tertiary alcohol  .    It is also related to or classified as enone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tetrol , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C</smiles> is a steroid glucosiduronic acid that is hyodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a hyodeoxycholic acid. It is a conjugate acid of a hyodeoxycholate 6-O-(beta-D-glucuronide)(2-).


The molecule <smiles>[H][C@@]12CCC3=C[C@@]([H])(OC3=O)c3c(CO)coc3C[C@@]1(C)O2</smiles> <smiles>[H][C@@]12CCC3=C[C@@]([H])(OC3=O)c3c(CO)coc3C[C@@]1(C)O2</smiles> is daibulactone B, (rel)-. It has the role of metabolite . It is also related to or classified as butenolide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OS(=O)(=O)O)O)O</smiles> is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying a palmitoyl group at position 2 and three stearoyl groups at positions 3, 6 and 6' It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a trehalose sulfate and a sulfoglycolipid. It is a conjugate acid of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-).


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)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)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CNC</smiles> is 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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(C[C@@H](CC(=O)O)N)CN</smiles> is a chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration. It is a beta-amino acid and a diamino acid. It derives from a hexanoic acid. It is a conjugate base of a (3S)-3,6-diammoniohexanoate.


The molecule <smiles>[H][C@@]12OC(=O)[C@@]3([H])[C@]1(C)OC[C@]31C(=O)C[C@@]3([H])C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@@]1([H])[C@H]2O</smiles> <smiles>[H][C@@]12OC(=O)[C@@]3([H])[C@]1(C)OC[C@]31C(=O)C[C@@]3([H])C(C)=C[C@H](O)[C@@H](O)[C@]3(C)[C@@]1([H])[C@H]2O</smiles> is A quassinoid  isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as lactone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as triol , bridged compound , cyclic ether , organic heteropentacyclic compound , cyclic ketone , quassinoid .


The molecule <smiles>CC(/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O</smiles> is a (omega-1)-hydroxy fatty acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid substituted at position 21 by a hydroxy group. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a hydroxydocosahexaenoic acid and an (omega-1)-hydroxy fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 21-HDoHE(1-).


The molecule <smiles>[H][C@]12OC(=O)C(C[C@@H](OC(C)=O)\C=C(C)\Cc3occ(C)c13)=C2</smiles> <smiles>[H][C@]12OC(=O)C(C[C@@H](OC(C)=O)\C=C(C)\Cc3occ(C)c13)=C2</smiles> is daibulactone A, (rel)-. It has the role of metabolite . It is also related to or classified as butenolide  .


The molecule <smiles>CC[C@@]12C=CC[NH+]3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C</smiles> is a vinca alkaloid cation that is the conjugate acid of 17-O-deacetylvindoline. It is a conjugate acid of a 17-O-deacetylvindoline.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12OC(=O)[C@@]3([H])[C@]1(C)OC[C@]31C(=O)C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]1([H])[C@H]2O</smiles> <smiles>[H][C@@]12OC(=O)[C@@]3([H])[C@]1(C)OC[C@]31C(=O)C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]1([H])[C@H]2O</smiles> is A quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as lactone  .    It is also related to or classified as enone  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ether , organic heteropentacyclic compound , quassinoid .


The molecule <smiles>CCCCCCC1=C(C=C(O1)CC)S(=O)(=O)O</smiles> is an arenesulfonic acid that is furan-3-sulfonic acid carrying hexyl and ethyl substituents at positions 2 and 5 respectively. It has a role as a nematode metabolite and a protective agent. It is a member of furans and an arenesulfonic acid.


The molecule <smiles>COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1</smiles> <smiles>COC1=C(Cl)C=C(NC(=O)N(C)C)C=C1</smiles> is A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a 3-chloro-4-methoxyphenyl group while the other is substituted by two methyl groups. It is a plant growth regulator and a pre- and post-emergence herbicide used for the control of grasses and broad-leaved weeds in carrots and cereals (e.g. wheat, barley and rye). It has the role of herbicide . It has the role of photosystem-II inhibitor . It has the role of plant growth regulator . It has the role of agrochemical . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as 3-(3,4-substituted-phenyl)-1,1-dimethylurea  . It is also related to or classified as monomethoxybenzene , monochlorobenzenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4R,7R,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O</smiles> is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is an enantiomer of a (R)-vedaprofen.


The molecule <smiles>C[C@]1(C2=C(C(=CC=C2)O)C(=O)C3=C1[C@@H]([C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH+](C)C)O)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of 5a,11a-dehydrooxytetracycline; major species at pH 7.3. It is a tautomer of a 5a,11a-dehydrooxytetracycline.


The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O[C@]3([H])OC[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that is the tetrasaccharide derivative of hederagenin. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has the role of molluscicide . It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is hederagenin . It is also related to or classified as pentacyclic triterpenoid , hydroxy monocarboxylic acid , triterpenoid saponin , tetrasaccharide derivative .


The molecule <smiles>CCC(C)(C(=O)C(=O)O)O</smiles> is a 3-hydroxylated derivative of 3-methyl-2-oxovaleric acid. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, an oxo fatty acid, a hydroxy fatty acid and a tertiary alpha-hydroxy ketone. It derives from a valeric acid. It is a conjugate acid of a 3-hydroxy-3-methyl-2-oxopentanoate.


The molecule <smiles>COc1cc2c([nH]c3ccc(O)c(O)c23)c(Cc2ccc(O)cc2)n1</smiles> <smiles>COc1cc2c([nH]c3ccc(O)c(O)c23)c(Cc2ccc(O)cc2)n1</smiles> is daibucarboline C. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O</smiles> <smiles>OS(=O)(=O)c1cc(ccc1-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34)S([O-])(=O)=O</smiles> is sulforhodamine 101. It has the role of fluorochrome . It is also related to or classified as organic heteroheptacyclic compound .


The molecule <smiles>CC1=C(C2=C(C(=O)N=C2C=C1)NNC(=O)CCC3=CC=CC=C3)Br</smiles> <smiles>CC1=C(C2=C(C(=O)N=C2C=C1)NNC(=O)CCC3=CC=CC=C3)Br</smiles> is N'-(4-bromo-5-methyl-2-oxo-3-indolyl)-3-phenylpropanehydrazide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@H]1C(CC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O</smiles> is a member of the class of isocoumarins that is asperentin substituted by an additional hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols. It derives from an asperentin.


The molecule <smiles>C1C(O1)CBr</smiles> is an epoxide that is oxirane substituted by a bromomethyl group at position 2. It has a role as a mutagen. It is an epoxide and an organobromine compound. It derives from a 1,2-epoxypropane.


The molecule <smiles>O=C(N)CCCCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(N)CCCCCCCCC/C=C\CCCCCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (11Z)-icos-11-enoic acid with ammonia. It has the role of human metabolite . Its functional parent is (11Z)-icos-11-enoic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)C=O)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)C=O)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin that consists of gypsogenin attached to a alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has the role of molluscicide . It has the role of antifungal agent . It has the role of plant metabolite . Its functional parent is gypsogenin . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , triterpenoid saponin , trisaccharide derivative .


The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C</smiles> is a steroid saponin that is sitosterol attached to a beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has bee isolated from Panax japonicus var. major and Breynia fruticosa. It has a role as a plant metabolite. It is a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a sitosterol. It derives from a hydride of a stigmastane.


The molecule <smiles>COc1cc2c3cc(O)ccc3[nH]c2c(n1)C(=O)c1ccc(O)cc1</smiles> <smiles>COc1cc2c3cc(O)ccc3[nH]c2c(n1)C(=O)c1ccc(O)cc1</smiles> is daibucarboline B. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


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)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)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9S,10S)-12-[(2S)-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]-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]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)O)O</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 7-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 1-hydroxy-6-(hydroxymethyl)-8-methoxynaphthalen-5-yl group. It is a naphthylisoquinoline alkaloid found in Triphyophyllum peltatum. It has a role as an antimalarial and a metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@]3([H])[C@@H](O)C[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@]3([H])[C@@H](O)C[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 3, 6 and 24 (the 3alpha,6alpha stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .


The molecule <smiles>CC1=CC(=O)CC(C1/C=C/C(=C\\C(=O)O)/C)(C)C</smiles> is a monocarboxylic acid that is abscisic acid in which the tertiary hydroxy group is replaced by a hydrogen. It is an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-cis-abscisic acid.


The molecule <smiles>COc1cc2c3cc(O)ccc3[nH]c2c(Cc2ccc(O)cc2)n1</smiles> <smiles>COc1cc2c3cc(O)ccc3[nH]c2c(Cc2ccc(O)cc2)n1</smiles> is daibucarboline A. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


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


The molecule <smiles>COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from an isoflavanone.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC=C(C=C3)[C@@H]4CC5=C(C(=CC=C5)O)C(=O)O4)CO)O)O)O)O</smiles> is a member of the class of dihydroisocoumarins that is hydrangenol attached to a 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a disaccharide derivative and a member of phenols. It derives from a hydrangenol.


The molecule <smiles>C[NH2+]CC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2</smiles> is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rucaparib.


The molecule <smiles>[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1(O)C(C)(C)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O</smiles> <smiles>[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1(O)C(C)(C)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 5 (the 2alpha,3beta stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has the role of metabolite . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It is also related to or classified as pentacyclic triterpenoid , triol , hydroxy monocarboxylic acid .


The molecule <smiles>CC(=C)CCO</smiles> is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a primary alcohol and a homoallylic alcohol.


The molecule <smiles>CCCCCCCCCCCCCC(=C)CCCC(=O)O\C=C/COC(C)=O</smiles> <smiles>CCCCCCCCCCCCCC(=C)CCCC(=O)O\C=C/COC(C)=O</smiles> is (1Z)-3-Acetoxy-1-propen-1-yl 5-methyleneoctadecanoate. It has the role of metabolite . It is also related to or classified as ester  .


The molecule <smiles>CCN(CC)CCOC(=O)c1ccc(N)cc1</smiles> <smiles>CCN(CC)CCOC(=O)c1ccc(N)cc1</smiles> is A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has the role of central nervous system depressant . It has the role of local anaesthetic . It has the role of peripheral nervous system drug . It has the role of drug allergen . Its functional parent is 4-aminobenzoic acid . Its functional parent is 2-diethylaminoethanol . It is also related to or classified as benzoate ester , substituted aniline , tertiary amino compound .


The molecule <smiles>CC1=CC(=CN2C1C(=C(C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C</smiles> <smiles>CC1=CC(=CN2C1C(=C(C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C</smiles> is 7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylic acid tetramethyl ester. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC(=CC=C5)Cl</smiles> <smiles>CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC(=CC=C5)Cl</smiles> is 1-(3-chlorophenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea. Its functional parent is delta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=C(C(=C1Cl)CC(=O)O)Cl)Cl</smiles> is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a trichlorobenzene and a member of phenylacetic acids. It is a conjugate acid of a chlorfenac(1-).


The molecule <smiles>CCCC\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCC\C=C/CCCCCCCC(O)=O</smiles> is A tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It is a conjugate acid of myristoleate . It is also related to or classified as tetradecenoic acid  . It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>[H][C@]12C[C@]34C=CC5=C([C@H](OC5=O)c5ccoc5)[C@]3(C1)[C@@]41COC(=O)C1=C2</smiles> <smiles>[H][C@]12C[C@]34C=CC5=C([C@H](OC5=O)c5ccoc5)[C@]3(C1)[C@@]41COC(=O)C1=C2</smiles> is A diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diterpenoid  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as furans , bridged compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O</smiles> is a beta-D-glucoside compound having galloyl groups at positions 2, 3 and 6 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a gallate ester and a beta-D-glucoside. It derives from a hydroquinone O-beta-D-glucopyranoside.


The molecule <smiles>CCCCCCCCCCCCC\C=C\CCC(=O)N(C)[C@H](CO)COC</smiles> <smiles>CCCCCCCCCCCCC\C=C\CCC(=O)N(C)[C@H](CO)COC</smiles> is Serinolamide A. It has the role of metabolite . It is also related to or classified as fatty amide .


The molecule <smiles>CC(C)C1=C2CC[C@@H]3[C@@](C2=C(C=C1)O)(CCC[C@]3(C)C(=O)O)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and a monocarboxylic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC(=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)O)CO)O</smiles> is a polyacyl alpha,alpha-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>[H][C@@]12CC[C@]3(O)OC[C@@]1(CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]4([H])C[C@@](C)(CC[C@]4(C)CC[C@]12C)C(O)=O)[C@H]3C</smiles> <smiles>[H][C@@]12CC[C@]3(O)OC[C@@]1(CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]4([H])C[C@@](C)(CC[C@]4(C)CC[C@]12C)C(O)=O)[C@H]3C</smiles> is A hexacyclic triterpenoid that is D:A-friedooleanan-29-oic acid substituted by a hydroxy group at position 3 and an epoxy group across positions 3 and 24 (the (3beta,20alpha stereoisomer). Isolated from  Salacia macrosperma and Tripterygium wilfordii, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as hydroxy monocarboxylic acid , cyclic hemiketal , hexacyclic triterpenoid .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>CS[C@]1(CO)N(C)C(=O)[C@]2(Cc3ccc(cc3N2C1=O)[N+]([O-])=O)SC</smiles> <smiles>CS[C@]1(CO)N(C)C(=O)[C@]2(Cc3ccc(cc3N2C1=O)[N+]([O-])=O)SC</smiles> is Glionitrin B. It has the role of Aspergillus metabolite . It is also related to or classified as indolyl carboxylic acid .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O</smiles> is a trimethoxyflavone that is quercetagetin methylated at positions 4', 6 and 7. It is a member of flavonols, a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=COC=N4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=COC=N4</smiles> is 4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H]1[C@@H](OC(=O)c2ccccc2)C=C[C@@](O)(COC(=O)c2ccccc2)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](OC(=O)c2ccccc2)C=C[C@@](O)(COC(=O)c2ccccc2)[C@H]1O</smiles> is A benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as triol , benzoate ester .