The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked to the reducing-end Nacetyl-beta-D-glucosamine residue. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino decasaccharide .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)COC(=O)CC(OC)=O</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)COC(=O)CC(OC)=O</smiles> is Biochanin A 7-(6-methylmalonylglucoside). It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1</smiles> <smiles>Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1</smiles> is A salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. Its functional parent is salicylanilide . It is also related to or classified as salicylanilides .


The molecule <smiles>C1=CC(=C(C=C1C(=O)CSC#N)O)O</smiles> is a member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is a member of thiocyanates, an aromatic ketone and a member of catechols.


The molecule <smiles>[H][C@@]1(C[C@]1([H])[C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(C[C@]1([H])[C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)C(C)C</smiles> is A 3beta-sterol that consists of 24-methylcholest-6-en-3beta-ol with a peroxy group between positions 5 and 8 and a methylene group between positions 22 and 23. An antineoplastic agent isolated from  Sinularia sp. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as organic peroxide , cyclopropanes .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C</smiles> is an episterol ester obtained by formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of episterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an episterol and a palmitoleic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#7. It derives from an oscr#7. It is a conjugate acid of an oscr#7-CoA(4-).


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is 1-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]2OP(O)(=O)O[C@H]12</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]2OP(O)(=O)O[C@H]12</smiles> is A ribose bisphosphate that is the cyclic-1,2-phosphate derivative of 5-phospho-alpha-D-ribose. It is a conjugate acid of 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-) . It is also related to or classified as ribose bisphosphate .


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@]3(C)C4=CC[C@]5(C)[C@]([H])(CC[C@@]5([H])[C@]44OO[C@@]3(C2)C=C4)[C@H](C)\C=C\[C@H](C)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@]3(C)C4=CC[C@]5(C)[C@]([H])(CC[C@@]5([H])[C@]44OO[C@@]3(C2)C=C4)[C@H](C)\C=C\[C@H](C)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sterol 3-beta-D-glucoside that is ergosta-6,9,22-triene-3beta-ol with a peroxy group between positions 5 and 8 and is substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the fruit bodies of Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has the role of antineoplastic agent . It has the role of fungal metabolite .  It is also related to or classified as sterol 3-beta-D-glucoside  . It is also related to or classified as organic peroxide , cholestanoid , monosaccharide derivative .


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Fe+3]</smiles> is a hydrate that is the monohydrate form of iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It contains an iron(III) citrate.


The molecule <smiles>C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Ag+]</smiles> is a silver salt, a sulfonamidate and a member of pyrimidines. It has a role as an antimicrobial agent and an antibacterial drug. It contains a sulfadiazinate.


The molecule <smiles>c1ccc2ncccc2c1</smiles> <smiles>c1ccc2ncccc2c1</smiles> is the simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring. It is also related to or classified as quinolines , mancude organic heterobicyclic parent , azaarene , ortho-fused heteroarene .


The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is A D-ribose 1,5-diphosphate(4-) in which the anomeric centre has alpha-configuration. It is also related to or classified as D-ribose 1,5-bisphosphate(4-)  .


The molecule <smiles>O(C1=C(C(=C(C[C@H](N)C(O)=O)C=C1)C)C)C</smiles> <smiles>O(C1=C(C(=C(C[C@H](N)C(O)=O)C=C1)C)C)C</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups.   It is also related to or classified as O,2,3-trimethyltyrosine  . It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1Cc2ccccc2C2Cc3ccccc3CN12</smiles> <smiles>C1Cc2ccccc2C2Cc3ccccc3CN12</smiles> is berbine. It is also related to or classified as berberine alkaloid , organic heterotetracyclic compound , isoquinoline alkaloid fundamental parent .


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)CCC(F)(F)F</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)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10R)-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>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)CCCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that is cholest-6-ene substituted by a beta-hydroxy group at position 3 and a peroxy group between positions 5 and 8 (the 5alpha,8alpha stereoisomer). Isolated from the sea urchin Diadema setosum, it exhibits cytotoxicity against variuos cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as organic peroxide , cholestanoid .


The molecule <smiles>C1=CC=C(C=C1)CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. It derives from a phenylacetaldehyde.


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is a glutamate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamate(1-). It is an enantiomer of a D-glutamate(2-).


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)CC3CCCCC3</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)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(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>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12</smiles> is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O1[C@]2(C(OC)CC(C1(O)C(=O)C(=O)N3C(CCCC3)C(OC(C(C(O)CC(=O)C(C=C(CC(C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4CC(O)[C@@H](O)CC4)\C)=O)C)[H]</smiles> <smiles>O1[C@]2(C(OC)CC(C1(O)C(=O)C(=O)N3C(CCCC3)C(OC(C(C(O)CC(=O)C(C=C(CC(C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4CC(O)[C@@H](O)CC4)\C)=O)C)[H]</smiles> is 31-O-Demethyltacrolimus. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-altrofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as L-altrofuranose  .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12</smiles> is A 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside. It has the role of Escherichia coli metabolite . It is a conjugate acid of 2',3'-cyclic GMP(1-) . It is also related to or classified as 2',3'-cyclic purine nucleotide .


The molecule <smiles>CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](CC=C(C)C)(C2=O)C1(C)C</smiles> <smiles>CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](CC=C(C)C)(C2=O)C1(C)C</smiles> is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of vasodilator agent . It has the role of trypanocidal drug . It has the role of anti-allergic agent . It has the role of anti-inflammatory agent . It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as bridged compound , aromatic ketone .


The molecule <smiles>O1C=C1</smiles> <smiles>O1C=C1</smiles> is oxirene. It is also related to or classified as mancude organic heteromonocyclic parent , oxacycle , monocyclic heteroarene .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C</smiles> is a member of the class of cytidines that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of cytidines and an acetate ester.


The molecule <smiles>C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O</smiles> is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a member of ureas. It derives from a carbamazepine.


The molecule <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion , organophosphonate oxoanion .


The molecule <smiles>CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1</smiles> <smiles>CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1</smiles> is A homodetic cyclic peptide containing L-Pro, D-Tyr, L-Ser, L-Asn and L-Gln as the amino acid residues. Isolated from an endophytic fungus, Epichloe typhina, it exhibits inhibitory activity toward the spore germination of Cladosporium phlei, a pathogenic fungus of the timothy plant. It has the role of antifungal agent . It has the role of fungal metabolite .  It is also related to or classified as macrocycle  . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>COC1=C(C=CC(=C1)C2CC(=O)C3=C(O2)C(=C(C=C3)O)OC)O</smiles> is a dihydroxyflavanone having the two hydroxy groups located at the C-4' and -7 positions and two additional methoxy substituent at the C-3' and 8-positions. It has a role as a metabolite. It is a dihydroxyflavanone, a dimethoxyflavanone, a member of 4'-hydroxyflavanones and a member of 3'-methoxyflavanones.


The molecule <smiles>C/C=C(\\CO)/C1=C(C(=CC(=O)O1)OC)CO</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has a role as an antibacterial agent and a Chaetomium metabolite. It is a member of 2-pyranones and a diol.


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-[[(3S,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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphonate OH and three of the four triphosphate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is a conjugate acid of alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-) . It is also related to or classified as organophosphate oxoanion , organophosphonate oxoanion .


The molecule <smiles>O(C1=C(C(=C(CC(N)C(O)=O)C=C1)C)C)C</smiles> <smiles>O(C1=C(C(=C(CC(N)C(O)=O)C=C1)C)C)C</smiles> is A non-proteinogenic alpha-amino acid that is tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is also related to or classified as monomethoxybenzene , tyrosine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>O(C1=C(C(=C(C[C@@H](N)C(O)=O)C=C1)C)C)C</smiles> <smiles>O(C1=C(C(=C(C[C@@H](N)C(O)=O)C=C1)C)C)C</smiles> is an O,2,3-trimethyltyrosine that has D-configuration at the 2-position.  It is also related to or classified as O,2,3-trimethyltyrosine  . It is also related to or classified as D-tyrosine derivative .


The molecule <smiles>[H][C@@]1(Oc2cc(O)cc(OC(=O)c3cc(O)c(O)c(O)c3)c2C[C@H]1O)c1ccc(O)c(O)c1</smiles> <smiles>[H][C@@]1(Oc2cc(O)cc(OC(=O)c3cc(O)c(O)c(O)c3)c2C[C@H]1O)c1ccc(O)c(O)c1</smiles> is A gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3.4.22.52). It has the role of plant metabolite . It has the role of EC 3.4.22.52 (calpain-1) inhibitor . Its functional parent is (-)-epicatechin . It is also related to or classified as catechin  . It is also related to or classified as gallate ester .


The molecule <smiles>C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=CC=C3)O)O)O</smiles> is a trihydroxyflavanone carrying the hydroxy groups at positions 2,5 and 7. It is a trihydroxyflavanone and a member of 2-hydroxyflavanones.


The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre.


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


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O</smiles> is A linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>O(C1=C(C(=C(N(C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])[H])C(=C1[H])[H])[H])[H])[H]</smiles> <smiles>O(C1=C(C(=C(N(C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])[H])C(=C1[H])[H])[H])[H])[H]</smiles> is primary aromatic intermediate in the degradation of 6PPD. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>[H][C@@]12CC[C@]3(C)OC4=C([C@@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O2)C(C)(C)O)C(=O)C=C([C@H](C)[C@H](OC(C)=O)[C@@H](C)CC)C4=O</smiles> <smiles>[H][C@@]12CC[C@]3(C)OC4=C([C@@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O2)C(C)(C)O)C(=O)C=C([C@H](C)[C@H](OC(C)=O)[C@@H](C)CC)C4=O</smiles> is an organic heterotetracyclic that is 1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione  substituted by a 2-hydroxypropan-2-yl group at position 3, hydroxy group at position 12, methyl groups at positions 6a and 12b and a 3-(acetyloxy)-4-methylhexan-2-yl moiety at position 9. Isolated from the fermentation broth of Stachybotrys bisbyi SANK 17777, it acts as an inhibitor of acyl-CoA:cholesterol acyltransferase. It has the role of metabolite . It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as acetate ester  . It is also related to or classified as p-quinones , cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3</smiles> is a benzothiazine that is the 1-[(ethoxycarbonyl)oxy]ethyl ether of piroxicam. A prodrug for piroxicam, it is used for the relief of pain and inflammation in musculoskeletal disorders such as rheumatoid arthritis and osteoarthritis. It has a role as a prodrug, an analgesic, a non-steroidal anti-inflammatory drug, an antirheumatic drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a benzothiazine, a sulfonamide, an aminopyridine, a monocarboxylic acid amide, an etabonate ester and an acetal. It derives from a piroxicam.


The molecule <smiles>C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C</smiles> is a carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carbamate ester, a valine derivative, a valinamide fungicide, a benzothiazole fungicide, a carbamate fungicide and a secondary carboxamide. It derives from a benthiavalicarb.


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A dTDP-4-acetamido-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-) . It is also related to or classified as dTDP-4-acetamido-4,6-dideoxy-D-glucose  .


The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@H](O)COC2O</smiles> <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@H](O)COC2O</smiles> is A glycosylxylose that is D-xylopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranosyl derivative. Its functional parent is beta-D-glucose . Its functional parent is D-xylopyranose . It is also related to or classified as glycosylxylose .


The molecule <smiles>Oc1ccccc1C(=O)Nc1ccccc1</smiles> <smiles>Oc1ccccc1C(=O)Nc1ccccc1</smiles> is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is also related to or classified as salicylanilides , benzanilide fungicide , salicylamides .


The molecule <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])C[C@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> <smiles>[H][C@@]12CCC3=C(CC[C@@]4(C)[C@]5([H])C[C@](C)(CC[C@]5(C)CC[C@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid of D:C-friedooleanane-type triterpenoids isolated from the stems of Lagenaria siceraria and roots of Coriaria intermedia and has been found 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 pentacyclic triterpenoid , hydroxy monocarboxylic acid .


The molecule <smiles>COC1=CC=CC(=C1)NC2=NC=NC3=CC=CC=C32</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a (3-methoxyphenyl)nitrilo group at position 4. It is a member of quinazolines, a secondary amino compound, a substituted aniline and a monomethoxybenzene.


The molecule <smiles>C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@]\\3(CC[C@@H](/C3=C/C[C@]2(C)O)C(C)C)C)O</smiles> is a carbotricyclic compound that is cyclooctatin in which the hydroxymethyl substituent has been reduced to the corresponding methyl group. It is the biosynthetic precursor of cyclooctatin. It is a diterpenoid, a carbotricyclic compound, a secondary alcohol and a tertiary alcohol. It derives from a cyclooctatin.


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


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-)  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide , amino octasaccharide , amino sugar .


The molecule <smiles>C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12</smiles> <smiles>C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C\CNc1ncnc2[nH]cnc12</smiles> is O-beta-D-xylosylzeatin. Its functional parent is zeatin . It is also related to or classified as beta-D-xyloside  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>[H][C@@]1(C[C@@H]2OO[C@H]1C=C2C)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(C[C@@H]2OO[C@H]1C=C2C)[C@@H](C)CCC=C(C)C</smiles> is A sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1R,4S,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antiplasmodial drug . It is also related to or classified as organic peroxide , sesquiterpenoid .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-8-oct-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside and a monocarboxylic acid. It is a conjugate acid of an oscr#13(1-).


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man2GlcNAc2 linear tetrasaccharide alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>O=CC1=C(O)C(=C(OC)C=C1CC)CO</smiles> <smiles>O=CC1=C(O)C(=C(OC)C=C1CC)CO</smiles> is Ustethylin B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and N-acetyl-D-glucosaminyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosaminyl residue. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has the role of mouse metabolite . Its functional parent is sphinganine . It is also related to or classified as 2-amino-1-hydroxyoctadecan-3-one  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.


The molecule <smiles>[H][C@@]1(C[C@H]2OO[C@@H]1C=C2C)[C@@H](C)CCC=C(C)C</smiles> <smiles>[H][C@@]1(C[C@H]2OO[C@@H]1C=C2C)[C@@H](C)CCC=C(C)C</smiles> is A sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1S,4R,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antiplasmodial drug . It is also related to or classified as organic peroxide , sesquiterpenoid .


The molecule <smiles>COC1=CC=CC2=C1NC(=CC2=O)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is kynurenic acid which is substituted by a methoxy group at position 8. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a quinolinemonocarboxylic acid and a monohydroxyquinoline. It derives from a kynurenic acid.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-asparagine and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-histidine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino pentasaccharide comprised of a tetrasaccharide chain of beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl, beta-D-galactosyl and D-glucosyl residues linked sequentially (1->3), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactosyl residue proximal to the reducing-end glucosyl residue. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C</smiles> <smiles>CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C</smiles> is O-acetylcarnitinium. Its functional parent is (R)-carnitinium . It is a conjugate acid of O-acetylcarnitine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CCCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O</smiles> <smiles>CCCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O</smiles> is A member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is embelin . It is also related to or classified as enol ether  . It is also related to or classified as monohydroxy-1,4-benzoquinones  . It is also related to or classified as 1,4-benzoquinones  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joine in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-GlcpNAc-(1->4)-beta-D-Galp.


The molecule <smiles>CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[Cl-]</smiles> is an organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy. It has a role as a fluorochrome and a histological dye. It contains a nile blue(1+).


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of N,N'-diacetyl-alpha-D-bacillosamine linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl glycosyl phosphate .


The molecule <smiles>Cn1c(N)nc(=O)c2nc[nH]c12</smiles> <smiles>Cn1c(N)nc(=O)c2nc[nH]c12</smiles> is A 3-methylguanine that is 3,9-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is also related to or classified as 3-methylguanine  .


The molecule <smiles>CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O</smiles> <smiles>CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O</smiles> is A member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of hepatitis C protease inhibitor . It has the role of antileishmanial agent . Its functional parent is embelin . It is also related to or classified as enol ether  . It is also related to or classified as monohydroxy-1,4-benzoquinones  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=C(C=C2C=C9)Cl)O)OC1=C(C=C(C[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N2)N)O)O)C(=O)N7)C=C1)Cl)O)C(=O)O)CO)O)O</smiles> is a glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside. It has a role as a bacterial metabolite. It is a polyol, a glycopeptide, a member of acetamides, a macrocycle, a member of monochlorobenzenes, a polyphenol and an aromatic ether.


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE having a (12R)-hydroxy group and (5Z)-, (8Z)-, (10E)- and (14Z)-double bonds. It is a conjugate acid of a 12(R)-HETE(1-). It is an enantiomer of a 12(S)-HETE.


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@]15N([C@@H]6C(OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)C(C(O)C(CC)C)C)C=COC=C4C2)C([C@]15N([C@@H]6C(OC(=O)C(C(O)C(CC)C)C)C=COC=C6C5)C3=O)=O</smiles> is SCH-64874.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1</smiles> <smiles>Cl.Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1</smiles> is the hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has the role of aquaretic . It has the role of vasopressin receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>Oc1ccc2ccccc2n1</smiles> <smiles>Oc1ccc2ccccc2n1</smiles> is A monohydroxyquinoline carrying a hydroxy substituent at position 2. It is an intermediate metabolite produced duting the microbial degradation of quinoline. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as monohydroxyquinoline .


The molecule <smiles>[H]C1OC(=O)c2cccnc2[C@@]([H])(C)[C@@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O</smiles> <smiles>[H]C1OC(=O)c2cccnc2[C@@]([H])(C)[C@@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O</smiles> is A sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits strong cytotoxicity against human epidermoid carcinoma of the nasopharynx (KB), ileocecal adenocarcinoma (HCT-8), melanoma (RPMI-7951) and medulloblastoma (TE-671) tumor cells, and against murine leukemia (P-388). It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is evonine . It is also related to or classified as macrolide  .      It is also related to or classified as acetate ester  . It is also related to or classified as methylpyridines , pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , pyridone , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>CCC(=O)N[C@@H](CCSC)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. It is a L-methionine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from a propionic acid. It is a conjugate acid of a N-propanoyl-L-methioninate.


The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tetrapeptide composed of L-lysine, L-threonine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-threonine and a L-proline.


The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7R,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C\\CC/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. Its functional parent is legionaminic acid . It is a conjugate acid of CMP-N,N-diacetyllegionaminate(2-) . It is also related to or classified as CMP-sugar  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. 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)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.


The molecule <smiles>[H]C1OC(=O)c2cccnc2[C@H](C)[C@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O</smiles> <smiles>[H]C1OC(=O)c2cccnc2[C@H](C)[C@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O</smiles> is A sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is evonine . It is also related to or classified as macrolide  .      It is also related to or classified as acetate ester  . It is also related to or classified as methylpyridines , pyridine alkaloid , sesquiterpene alkaloid , benzoate ester , pyridone , dihydroagarofuran sesquiterpenoid .


The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)OC)OC</smiles> is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 7 and methoxy groups at the 2', 4' and 5' positions. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.


The molecule <smiles>CCCC(=O)OC1=CC2=CC=CC=C2C=C1</smiles> is a butyrate ester obtained by formal condensation of the carboxy group of butyric acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a member of naphthalenes, a butyrate ester and an aromatic ester. It derives from a 2-naphthol.


The molecule <smiles>CSCCCC(N)C(O)=O</smiles> <smiles>CSCCCC(N)C(O)=O</smiles> is homomethionine. It is a conjugate acid of homomethioninate . It is also related to or classified as sulfur-containing amino acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of carboxy and phosphate groups of CMP-N,N-diacetyllegionaminate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>O(C(=O)CCCCCCCCCCC)C1=CC=C(C=C1)C</smiles> <smiles>O(C(=O)CCCCCCCCCCC)C1=CC=C(C=C1)C</smiles> is 4-Methylphenyl dodecanoate. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@]1(O)C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@]1(O)C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid I. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>[H][C@]12CC[C@]3(O)C=CC[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2</smiles> <smiles>[H][C@]12CC[C@]3(O)C=CC[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2</smiles> is A sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as diol  . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)NC(=O)C)CO)O)O</smiles> is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)O)C</smiles> is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an ergostanoid, a withanolide, a secondary alcohol and a 3-oxo-Delta(1),Delta(4)-steroid.


The molecule <smiles>CCCC1COC(=O)CCN1CCC</smiles> is an oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species. It has a role as a metabolite.


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an acetamido group and hydrogen respectively. Its functional parent is beta-neuraminic acid . It is a conjugate acid of N,N-diacetyllegionaminate . It is also related to or classified as amino sugar , ketoaldonic acid derivative .


The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O)O)O)NC(C)=O</smiles> <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O)O)O)NC(C)=O</smiles> is A branched amino hexasaccharide consisting of a D-glucose residue which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). It is also related to or classified as amino hexasaccharide .


The molecule <smiles>[H][C@]12CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2</smiles> <smiles>[H][C@]12CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2</smiles> is A sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has the role of antineoplastic agent . It has the role of coral metabolite . It is also related to or classified as diol  . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether .


The molecule <smiles>CCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol, a fatty alcohol 18:0 and a primary alcohol. It derives from a hydride of an octadecane.


The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)([O-])[O-])OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O)OCCCCCCCCCC</smiles> is an organophosphate oxoanion that is the tetraanion obtained by the deprotonation of all the phosphate OH groups of eritoran. It is a conjugate base of an eritoran.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@@H]4OC)OC)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(OC)C(=O)C=C(OC)C5=O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@@H]4OC)OC)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(OC)C(=O)C=C(OC)C5=O)O</smiles> is Elloramycin E. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C1CCCNCC1</smiles> <smiles>C1CCCNCC1</smiles> is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is also related to or classified as saturated organic heteromonocyclic parent , azacycloalkane , azepanes .


The molecule <smiles>NS(N)(=O)=O</smiles> <smiles>NS(N)(=O)=O</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms. It is also related to or classified as sulfamides .


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(\C)=C\C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C</smiles> <smiles>[H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(\C)=C\C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C</smiles> is A  germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid .  It is also related to or classified as gamma-lactone  . It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ether , germacranolide .


The molecule <smiles>C1CCC2(CC1)OCC(O2)C[NH+]=C(N)N</smiles> is a guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of a guanadrel.


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a dTDP-D-galacturonic acid.


The molecule <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C</smiles> <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C</smiles> is Neoacrimarine A. Its functional parent is acridone . It is also related to or classified as acridines .


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]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](N)[C@@H](C)O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](N)[C@@H](C)O</smiles> is A ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. Its functional parent is beta-neuraminic acid . It is also related to or classified as amino sugar , ketoaldonic acid derivative .


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> is (2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=c1ccc2ccccc2[nH]1</smiles> <smiles>O=c1ccc2ccccc2[nH]1</smiles> is A quinolone that is 1,2-dihydroquinoline substituted by an oxo group at position 2. It is also related to or classified as quinolone .


The molecule <smiles>CC1(C=C(C2=CC\\3=C(C=C2N1CCCS(=O)(=O)[O-])OC(=C/C3=C\\C=C\\C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])C6=CC=CC=C6)CS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]</smiles> is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).


The molecule <smiles>[H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C</smiles> <smiles>[H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C</smiles> is A  germacranolide that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as gamma-lactone  . It is also related to or classified as enoate ester  . It is also related to or classified as cyclic ether , germacranolide .


The molecule <smiles>CCCCCCCCCC/C=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a cis-3-enoyl-CoA(4-). It is a conjugate base of a cis-tetradec-3-enoyl-CoA.


The molecule <smiles>C[C@@H](CO)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxyisobutyryl-CoA.


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group;  major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as prostaglandin carboxylic acid anion .


The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H]([NH3+])[C@@H](C)O</smiles> <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H]([NH3+])[C@@H](C)O</smiles> is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of legionaminic acid . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](CC(=C)C[C@]1(O)C[C@@](C)(OC)[C@@H]2O1)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](CC(=C)C[C@]1(O)C[C@@](C)(OC)[C@@H]2O1)OC(=O)C(\C)=C\C</smiles> is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as enoate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-).


The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N</smiles> is a dipeptide formed from L-histidine and L-leucine residues. It has a role as a metabolite. It is a tautomer of a His-Leu zwitterion.


The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)CC)C2=CO1)C)Cl</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.


The molecule <smiles>C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCC[C@]123</smiles> <smiles>C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCC[C@]123</smiles> is A tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O</smiles> is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.


The molecule <smiles>[H][C@@]12[C@H](CC(=C)C3=C([C@H](C)CC3=O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]12[C@H](CC(=C)C3=C([C@H](C)CC3=O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C</smiles> is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid .   It is also related to or classified as gamma-lactone  . It is also related to or classified as enone  . It is also related to or classified as enoate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a benzoyl-CoA.


The molecule <smiles>CN(C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> <smiles>CN(C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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)C3CCCCC3</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)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-12-[(2S)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12[C@H](CC(C)=C3C(=O)C[C@@H](C)[C@]3(O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C</smiles> <smiles>[H][C@@]12[C@H](CC(C)=C3C(=O)C[C@@H](C)[C@]3(O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C</smiles> is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is tiglic acid . It is also related to or classified as tertiary alcohol  .   It is also related to or classified as gamma-lactone  . It is also related to or classified as enoate ester  . It is also related to or classified as organic heterotricyclic compound , guaiane sesquiterpenoid .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O</smiles> is a triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an alpha-L-arabinopyranoside. It derives from a hederagenin. It derives from a hydride of an oleanane.


The molecule <smiles>CC(=O)C1=C2C(=CC(=N1)C(=O)N)C3=C(N2)C(=CC=C3)O</smiles> is a beta-carboline alkaloid that is 9H-beta-carboline substituted by acetyl group at position 1, a hydroxy group at position 8 and an aminocarbonyl at position 3. It has been isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a monocarboxylic acid amide and a member of phenols.


The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1</smiles> <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1</smiles> is A 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has the role of antifungal agent . Its functional parent is 3-hydroxypalmitic acid . It is also related to or classified as phenols  . It is also related to or classified as cyclodepsipeptide  .  It is also related to or classified as macrocycle  . It is also related to or classified as pyrrolidines .


The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38620. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is a triglyceride and a decanoate ester.


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@@]4([H])[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@@]4([H])[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as steroid aldehyde , hydroxy steroid , cardenolide glycoside , steroid lactone .


The molecule <smiles>C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O</smiles> is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has a role as a mouse metabolite. It is an organosulfonic acid and a 5-oxo-2-furylacetic acid.


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)OO</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin G3.


The molecule <smiles>[H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C</smiles> <smiles>[H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C</smiles> is A sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It is also related to or classified as sesquiterpenoid .


The molecule <smiles>CC1=C(C=CC(=C1O)O)[N+](=O)[O-]</smiles> is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6. It is a member of catechols and a nitrotoluene.


The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@]3(CO)[C@@]4([H])[C@H](O)C[C@]5(C)[C@]([H])(CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@@]1(O[C@H]2CC[C@]3(CO)[C@@]4([H])[C@H](O)C[C@]5(C)[C@]([H])(CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has the role of metabolite . Its functional parent is sarmentologenin . It is also related to or classified as hydroxy steroid , cardenolide glycoside , steroid lactone .


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC(=C)C=C)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is a labdane diterpenoid, a tertiary alcohol, an olefinic compound and a carbobicyclic compound.


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as hexanoyl; major species at pH 7.3. It is a conjugate base of a N-hexanoylsphingosine 1-phosphate.


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)C3CCCCC3</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)C3CCCCC3</smiles> is N-[[(3R,9S,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-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)OC)O</smiles> is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.


The molecule <smiles>COc1cc(CCC(C)=O)ccc1O</smiles> <smiles>COc1cc(CCC(C)=O)ccc1O</smiles> is A methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has the role of antioxidant . It has the role of flavouring agent . It has the role of fragrance . It has the role of antiemetic . It has the role of radiation protective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , methyl ketone .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(OCC[C@H](OC)[C@@H]1O)O[C@@H]1C=C2CC[C@]3([H])[C@]([H])(CC(=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]2(C)C[C@H]1O</smiles> <smiles>[H][C@]1(OCC[C@H](OC)[C@@H]1O)O[C@@H]1C=C2CC[C@]3([H])[C@]([H])(CC(=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]2(C)C[C@H]1O</smiles> is A cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as cardenolide glycoside , monosaccharide derivative .


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


The molecule <smiles>C([C@H](C(=O)[O-])N)[S-]</smiles> is the D-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteinate(1-). It is an enantiomer of a L-cysteinate(2-).


The molecule <smiles>CCN1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CCN1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)CCc1ccc(O)cc1</smiles> <smiles>CC(=O)CCc1ccc(O)cc1</smiles> is A ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has the role of metabolite . It has the role of androgen antagonist . It has the role of flavouring agent . It has the role of fragrance . It has the role of hepatoprotective agent . It has the role of cosmetic . It is also related to or classified as phenols  . It is also related to or classified as methyl ketone .


The molecule <smiles>CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C</smiles> is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.


The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])O[C@H](C)C[C@@H](OC)[C@]1(O)O2</smiles> <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])O[C@H](C)C[C@@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as steroid lactone , cyclic ether , organic heterohexacyclic compound .


The molecule <smiles>CC1=CC(=C(C(=C1)C)C(=O)O)C</smiles> is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a delphinidin 3-O-beta-D-glucoside.


The molecule <smiles>[H][C@]12CC(C)=C3CC[C@]3(C)[C@@]1([H])CC(C)(C)C2</smiles> <smiles>[H][C@]12CC(C)=C3CC[C@]3(C)[C@@]1([H])CC(C)(C)C2</smiles> is A tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has the role of fungal metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an alpha-linked D-glucopyranosyl-(1->3)-D-mannopyranose compound with undefined stereochemistry at the reducing end. It is also related to or classified as D-glucopyranosyl-(1->3)-D-mannopyranose  .


The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. It has a role as a histological dye. It is an organic sodium salt and an organosulfonate salt. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.


The molecule <smiles>C(COP(=O)(O)O)C(C(=O)O)N</smiles> is an O-phosphoamino acid in which the amino acid specified is homoserine. It is a homoserine derivative and an O-phosphoamino acid.


The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@@H](OC)[C@]1(O)O2</smiles> <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as steroid lactone , cyclic ether , organic heterohexacyclic compound .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)[O-])O</smiles> is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is a conjugate base of a N-feruloylglycine.


The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2O)Br)Br)Br</smiles> is an organobromine compound that is 3,4,5-tribromophenol substituted at position 2 by a 2,4-dibromophenoxy group. Isolated from the marine sponge Dysidea, it exhibits calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a member of phenols, an organobromine compound and an aromatic ether.


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of the heptasaccharide [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1</smiles> is A 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside. It has the role of Mycoplasma genitalium metabolite . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 2',3'-cyclic CMP(1-) . It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide .


The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2</smiles> <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite . It has the role of antineoplastic agent .   It is also related to or classified as acetate ester  . It is also related to or classified as butenolide  . It is also related to or classified as steroid lactone , cyclic ether , organic heterohexacyclic compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C</smiles> is a diterpenoid that is hexadeca-2,6,10,14-tetraene substituted by methyl groups at positions 3, 7, 11 and 15 and a hydroxy group at position 1. It has a role as a plant metabolite, a volatile oil component and an antileishmanial agent. It is a diterpenoid and a polyprenol.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide (dodecasaccharide) comprising two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units linked (1->2) and (1->6) to the alpha-D-mannosyl residue of an alpha-D-mannosyl-(1->6)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine branched pentasaccharide, to the beta-D-mannosyl residue of which is also linked (1->3) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide unit. It is an amino oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>O=C1C(N(C(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])[H])[H])=C(C(=O)C(N(C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])[H])=C1[H])[H]</smiles> <smiles>O=C1C(N(C(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])[H])[H])=C(C(=O)C(N(C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])[H])=C1[H])[H]</smiles> is 6PPD-quinone is an oxidation product of 6PPD (referenced in the Wikipedia article above), an additive intended to prevent damage to tire rubber from ozone. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> <smiles>[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> is minocycline hydrochloride. It has the role of geroprotector . It is also related to or classified as hydrochloride .


The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2</smiles> <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite . It has the role of antineoplastic agent .  It is also related to or classified as tertiary alcohol  .  It is also related to or classified as lactol  . It is also related to or classified as butenolide  . It is also related to or classified as steroid lactone , cyclic ether , organic heterohexacyclic compound .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(/C(=C/O)/C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C</smiles> is a cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins. It is a conjugate acid of a cytoporphyrinate.


The molecule <smiles>C1=CC(=O)NC=C1C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of 6-hydroxynicotinic acid; the major species at pH 7.3. It is a conjugate base of a 6-hydroxynicotinic acid.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6S,7S,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of the hexasaccharide [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>[H+].Cc1ncc(n1CCO)[N+]([O-])=O</smiles> <smiles>[H+].Cc1ncc(n1CCO)[N+]([O-])=O</smiles> is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of metronidazole . It is also related to or classified as organic cation .


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)CC4=CC=CC=C4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[H][C@]12O[C@@]1([H])[C@](O)(C=C(NC(=O)\C=C\C(C)CCCC)C2=O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O</smiles> <smiles>[H][C@]12O[C@@]1([H])[C@](O)(C=C(NC(=O)\C=C\C(C)CCCC)C2=O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O</smiles> is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has the role of antimicrobial agent . It has the role of anti-inflammatory agent . It has the role of EC 3.4.22.36 (caspase-1) inhibitor . It has the role of bacterial metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as epoxide  . It is also related to or classified as enol  . It is also related to or classified as cyclic ketone .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O</smiles> is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)CO)O)O</smiles> is a linear amino heptasaccharide comprising alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected via (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) linkages. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> is (8R,9S,10R)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=C(OC(=C1C(=O)[O-])CC(=O)[O-])[O-]</smiles> is trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3. It is a conjugate base of a 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid.