The molecule <smiles>OC(C(CCCCCCCCCCCCCCCC)C)=O</smiles> <smiles>OC(C(CCCCCCCCCCCCCCCC)C)=O</smiles> is A methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 2. Its functional parent is octadecanoic acid . It is a conjugate acid of 2-methyloctadecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>C=1(C(=C(CC=2C(C(=CC(C2)=O)OC)=O)C=C(C)C1)C(OC)=O)O</smiles> <smiles>C=1(C(=C(CC=2C(C(=CC(C2)=O)OC)=O)C=C(C)C1)C(OC)=O)O</smiles> is an aromatic ester that is methyl 2-hydroxy-4-methylbenzoate attached to a (6-methoxy-1,4-benzoquinon-2-yl)methyl group at position 6. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite . It is also related to or classified as 1,4-benzoquinones  . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as aromatic ester .


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)N)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a branched twelve-membered oligosaccharide phosphate consisting of one galactose residue, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F653.


The molecule <smiles>COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> <smiles>COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is 8-O-methyltetrangulol. Its functional parent is tetrangulol . It is also related to or classified as tetraphenes .


The molecule <smiles>COc1cc(O)cc2C(=O)c3cc(C)c(C(=O)OC[C@@H](O)CO)c(O)c3C(=O)c12</smiles> <smiles>COc1cc(O)cc2C(=O)c3cc(C)c(C(=O)OC[C@@H](O)CO)c(O)c3C(=O)c12</smiles> is an dihydroxyanthraquinone that is 1,6-dihydroxy-9,10-anthraquinone which is substituted by a methoxy group at position 8, a methyl group at position 3 and a [(2S)-2,3-dihydroxypropoxy]carbonyl group at position 2. Isolated from the fungus Aspergillus variecolor, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of Aspergillus metabolite .  It is also related to or classified as dihydroxyanthraquinone  .  It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , aromatic ester .


The molecule <smiles>COC1=C(C2=C3[C@@H](CC24C=CC(=O)C=C4)NCCC3=C1)OC</smiles> is an isoquinoline alkaloid with formula C18H19NO3 that is isolated from several species of Stephania. It has a role as a plant metabolite. It is an aromatic ether, a secondary amino compound, an azaspiro compound, an enone, an isoquinoline alkaloid and an organic heterotetracyclic compound.


The molecule <smiles>O(C[C@H]1O[C@@H](C[C@@H]1O)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O</smiles> <smiles>O(C[C@H]1O[C@@H](C[C@@H]1O)O)P(O[C@@H]2[C@H](O[C@@H](C2)O)COP(=O)(O)O)(=O)O</smiles> is A 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 2-deoxyribose bisphosphate .


The molecule <smiles>[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O</smiles> is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as O-phosphonatooxyserine(2-)  .


The molecule <smiles>[H]C(=O)C1=C/C[C@@]2([H])[C@]3([H])[C@H](CC[C@@]3(C)CC[C@]2(C)C[C@@]2([H])[C@@H](C)CC(=O)[C@@]\12[H])C(C)=C</smiles> <smiles>[H]C(=O)C1=C/C[C@@]2([H])[C@]3([H])[C@H](CC[C@@]3(C)CC[C@]2(C)C[C@@]2([H])[C@@H](C)CC(=O)[C@@]\12[H])C(C)=C</smiles> is A natural product found in several Aspergillus species. It has the role of chemokine receptor 5 antagonist . It has the role of Aspergillus metabolite .    It is also related to or classified as enal  . It is also related to or classified as carbotetracyclic compound , sesterterpenoid , cyclic ketone .


The molecule <smiles>[H+].[H+].[H+].CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a citrate salt. It has a role as an angiogenesis inhibitor and an anticoronaviral agent. It contains a tamoxifen.


The molecule <smiles>OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1</smiles> <smiles>OC1=CC=C2C(OC3=CC(O)=CC=C3C22OC(=O)C3=C2C=CC=C3)=C1</smiles> is A xanthene dye that is highly fluorescent, detectable even when present in minute quantities. Used forensically to detect traces of blood, in analytical chemistry as an indicator in silver nitrate titrations and in microscopy. It has the role of radioopaque medium . It has the role of fluorescent dye . Its functional parent is fluorescein (acid form) .  It is also related to or classified as gamma-lactone  . It is also related to or classified as polyphenol , xanthene dye , oxaspiro compound , organic heteropentacyclic compound , 2-benzofurans .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)OS(=O)(=O)O</smiles> is an amino disaccharide consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide derivative, an oligosaccharide sulfate, a member of sulfamic acids, a monocarboxylic acid and an enol.


The molecule <smiles>COc1cc(ccc1O)C(=O)O[C@H]1[C@H](C(O)=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)=C)C1(C)C</smiles> <smiles>COc1cc(ccc1O)C(=O)O[C@H]1[C@H](C(O)=O)[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)=C)C1(C)C</smiles> is 3-O-vanillyceanothic acid. It has the role of plant metabolite . Its functional parent is vanillic acid .  It is also related to or classified as phenols  . It is also related to or classified as pentacyclic triterpenoid , aromatic ether , dicarboxylic acid .


The molecule <smiles>C[C@@H]1CC[C@@]2([C@]13CCC[C@]3(C=C2C)C)C</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 a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.


The molecule <smiles>COC(=O)Cc1c(O)cc(O)cc1OC(=O)c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COC(=O)Cc1c(O)cc(O)cc1OC(=O)c1cc(OC)c(O)c(OC)c1</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 the role of antioxidant . It has the role of metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as resorcinols , benzoate ester , dimethoxybenzene .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)OC</smiles> is a member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. It is a member of acetamides and an aromatic ether. It derives from a p-anisidine and a paracetamol.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP([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</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)OC1OP([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</smiles> is the dianion resulting from the removal of the two protons from the diphosphate group of beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Oc1cc(Cc2c(O)c(O)c3oc4c(O)c(Br)cc5ccc2c3c45)cc(Br)c1O</smiles> <smiles>Oc1cc(Cc2c(O)c(O)c3oc4c(O)c(Br)cc5ccc2c3c45)cc(Br)c1O</smiles> is Urceolatin. It has the role of metabolite . It is also related to or classified as phenanthrol .


The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCC[C@@H](C)[C@H](CC)OC)O)O</smiles> is a lipid-based glycol consisting of (3S,4R)-3-methoxy-4-methylnonacosane having (9R)- and (11S)-hydroxy substituents; a characteristic constituent of the waxes of tubercule bacilli. It has a role as an epitope. It is a glycol and a lipid.


The molecule <smiles>C1(=N[C@@H](C=2N(C3=C1C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=NN2)C)C)C=5C(Cl)=CC=CC5</smiles> <smiles>C1(=N[C@@H](C=2N(C3=C1C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=NN2)C)C)C=5C(Cl)=CC=CC5</smiles> is Israpafant. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C</smiles> <smiles>[H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C</smiles> is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is also related to or classified as zwitterion  .


The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(N)=O</smiles> <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)NC(N)=O</smiles> is A member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl  group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has the role of fungal metabolite . It is also related to or classified as ureas , ergostanoid .


The molecule <smiles>CC1C2=C(CC(O1)CC(=O)O)C3=C4C(=C5N3C(CC5)C(C)O)C=CC(=O)C4=C2O</smiles> is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic heteropentacyclic compound, a member of phenols, a secondary alcohol, a cyclic ether, an organonitrogen heterocyclic compound, an enone, an oxo monocarboxylic acid and an aromatic ketone.


The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C(=CC(=C3)CC=C(C)C)CC=C(C)C)NC2C(C=C)(C)C</smiles> <smiles>O=C1N[C@H](C(=O)N[C@H]1CO)CC=2C3=C(C(=CC(=C3)CC=C(C)C)CC=C(C)C)NC2C(C=C)(C)C</smiles> is Cristatumin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](COC(=O)[C@@H]1Cc1ccccc1)NC(=O)c1ncccc1O</smiles> <smiles>CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@H](COC(=O)[C@@H]1Cc1ccccc1)NC(=O)c1ncccc1O</smiles> is A lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-pyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as lactone  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monohydroxypyridine , aromatic amide .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)O)N)N</smiles> is a kynurenine that has D configuration. It has a role as a human metabolite. It is a kynurenine and a D-alpha-amino acid. It is an enantiomer of a L-kynurenine.


The molecule <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(N=C(C1)N)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(OC[C@@H](CO)O)(=O)[O-])(=O)[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of CDP-glycerol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


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


The molecule <smiles>COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)C(\C)=C\C)C(C)OC2=O)c1O</smiles> <smiles>COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)C(\C)=C\C)C(C)OC2=O)c1O</smiles> is A lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as lactone  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic ether , monohydroxypyridine , aromatic amide .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](C1=O)O)C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O</smiles> is a UDP-amino sugar having 2-acetamido-3-amino-2,3-dideoxy-alpha-D-ribo-hex-3-uloseuronic acid as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-2-acetamido-2-deoxy-alpha-D-ribo-hex-3-uluronate(3-).


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](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](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 linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>COc1ccnc(C(=O)N[C@H]2COC(=O)C(Cc3ccccc3)[C@@H](OC(=O)C(C)C)C(C)OC2=O)c1O</smiles> <smiles>COc1ccnc(C(=O)N[C@H]2COC(=O)C(Cc3ccccc3)[C@@H](OC(=O)C(C)C)C(C)OC2=O)c1O</smiles> is A lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and an isobutyryloxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has the role of antimicrobial agent . It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as lactone  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic ether , monohydroxypyridine , aromatic amide .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (14R)-14-hydroxypentadecanoic 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 a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (14R)-14-hydroxypentadecanoic acid. It is a conjugate acid of an ascr#26(1-).


The molecule <smiles>[NH3+]CCS([O-])(=O)=O</smiles> <smiles>[NH3+]CCS([O-])(=O)=O</smiles> is the zwitterion formed from taurine by transfer of a proton from the sulfonyl to the amino group.  It is the major species existing at physiological pH. It is also related to or classified as zwitterion  .


The molecule <smiles>[H][C@]12CCN3C(=O)[C@@]([H])(C(=O)[C@H]4[C@@H](C)C=C[C@@]5(C)CCCC[C@]45C)[C@]([H])(OC1=O)[C@]23O</smiles> <smiles>[H][C@]12CCN3C(=O)[C@@]([H])(C(=O)[C@H]4[C@@H](C)C=C[C@@]5(C)CCCC[C@]45C)[C@]([H])(OC1=O)[C@]23O</smiles> is an organic heterotricyclic compound that incorporates a lactam and a gamma-lactone as part of the cyclic system which in turn is attached to a (2,4a,8a-trimethyl-octahydronaphthalen-1-yl)carbonyl group at position 7. It is isolated from Acremonium sp. KY4917 and exhibits antibacterial activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antineoplastic agent .  It is also related to or classified as ketone  . It is also related to or classified as lactam  . 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 octahydronaphthalenes , organic heterotricyclic compound .


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)CC(=O)N)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonamic acid. It derives from a malonamic acid.


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


The molecule <smiles>[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C</smiles> <smiles>[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C</smiles> is farnesal.  It is also related to or classified as enal  . It is also related to or classified as farnesane sesquiterpenoid .


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3([H])[C@@]11CC3[C@H](OC(=O)C(\C)=C\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)[C@@]3(O)O1)c1ccoc1</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3([H])[C@@]11CC3[C@H](OC(=O)C(\C)=C\C)C(C)(C)[C@H](CC(=O)OC)[C@]2(C)[C@@]3(O)O1)c1ccoc1</smiles> is A limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as delta-lactone  .  It is also related to or classified as methyl ester  .    It is also related to or classified as enoate ester  . It is also related to or classified as furans , bridged compound , organic heteropentacyclic compound , limonoid .


The molecule <smiles>C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite. It is a member of xanthones and a beta-D-glucoside. It derives from a bellidin.


The molecule <smiles>CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-3-enoic acid. Its functional parent is coenzyme A . It is also related to or classified as monounsaturated fatty acyl-CoA , methyl-branched fatty acyl-CoA , short-chain fatty acyl-CoA .


The molecule <smiles>[H][C@@]12CO[C@@]3([H])[C@]4([H])CC\C(C)=C\CC(C)(C)\C=C\C[C@@]4(C)OC(=C(O)C1=O)[C@@]23[H]</smiles> <smiles>[H][C@@]12CO[C@@]3([H])[C@]4([H])CC\C(C)=C\CC(C)(C)\C=C\C[C@@]4(C)OC(=C(O)C1=O)[C@@]23[H]</smiles> is A sesquiterpenoid based on a humulene skeleton. It is isolated from Sarocladium strictum and has been shown to exhibit inhibitory activity against GABA receptor. It has the role of metabolite . It has the role of GABA antagonist .    It is also related to or classified as enone  . It is also related to or classified as sesquiterpenoid , cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)[O-])O)O)O</smiles> is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin.


The molecule <smiles>CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O</smiles> <smiles>CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O</smiles> is A macrolide antibiotic produced by various Streptomyces species. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of bacterial metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as macrolide  . It is also related to or classified as ether  . It is also related to or classified as acetate ester  . It is also related to or classified as tertiary amino compound , disaccharide derivative .


The molecule <smiles>CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+]</smiles> is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of a new fuchsin free base.


The molecule <smiles>COc1cc(O)c(CC(O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c(CC(O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as chalcones  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)O.[Co+2]</smiles> is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-corrinoid heptacarboxylic acid and a cobyrinic acid. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a cob(II)yrinate(6-).


The molecule <smiles>O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O</smiles> is dianion of alpha-D-xylose 1-phosphate arising from deprotonation of both OH groups of the phosphate. Its functional parent is alpha-D-xylose . It is also related to or classified as monosaccharide 1-phosphate(2-)  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O=C[C@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]([C@@H](O[C@H]2O[C@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](N[C@@H]5[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@H]5O)CO)[C@@H]([C@H]4O)O)C)[C@@H]([C@H]3O)O)CO)[C@@H]([C@@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO</smiles> <smiles>O=C[C@H](O)[C@H](O)[C@H](O[C@H]1O[C@H]([C@@H](O[C@H]2O[C@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](N[C@@H]5[C@H](O)[C@@H](O)[C@H](O)[C@H]([C@H]5O)CO)[C@@H]([C@H]4O)O)C)[C@@H]([C@H]3O)O)CO)[C@@H]([C@@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO</smiles> is Oligostatin D. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(CC=C(C4)CO)C)OC1(C)C)=O</smiles> <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(CC=C(C4)CO)C)OC1(C)C)=O</smiles> is Napyradiomycin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COc1cc2OC(C)(C)C(O)Cc2c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc2OC(C)(C)C(O)Cc2c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is (2E)-1-(3,4-dihydro-2H-chromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one substituted by hydroxy groups at position 3 and 5, a methoxy group at position 7 and geminal methyl groups at position 2. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against nitric oxide production. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as chalcones  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl</smiles> is an aromatic amide that is N-(2,6-diethylphenyl)acetamide substituted by a methoxymethyl group at at the nitrogen atom while one of the hydrogens of the methyl group has been replaced by a chlorine atom. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is an organochlorine compound, a monocarboxylic acid amide and an aromatic amide. It derives from a N-phenylacetamide.


The molecule <smiles>O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> <smiles>O[C@H]1COC(OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is L-arabinose 1-phosphate. Its functional parent is L-arabinose . It is also related to or classified as arabinose phosphate .


The molecule <smiles>COc1cc(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c(CC(O)C(C)(C)OC)c(O)c1C(=O)\C=C\c1ccc(O)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methoxy-3-methylbutyl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as chalcones  .   It is also related to or classified as secondary alcohol  . It is also related to or classified as polyphenol , aromatic ether .


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is also related to or classified as N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-)  .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]1CO)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</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)C(O[C@@H]1CO)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</smiles> is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1</smiles> <smiles>COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)CCc1ccc(O)cc1</smiles> is A member of the class of dihydrochalcones that is the alpha,beta-dihydro derivative of xanthohumol. Isolated from Humulus lupulus, it exhibits inhibition of NO production. It has the role of metabolite . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It is also related to or classified as polyphenol , aromatic ether , dihydrochalcones .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCNCCSSCCNCCC3=CNC4=CC=CC=C43</smiles> is an organic disulfide composed of two molecules of 2-{[2-(1H-indol-3-yl)ethyl]amino}ethane-1-thiol linked together via a disulfide bond. It is a glucose-6-phosphate dehydrogenase (G6PD) activator which reduces oxidative stress in cells and zebrafish. It is an organic disulfide, a member of indoles and a secondary amino compound.


The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]45C=N[C@@H](C)[C@@]4([H])CC[C@@]35[H])[C@@]1(C)CC[C@H](N)C2</smiles> <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]45C=N[C@@H](C)[C@@]4([H])CC[C@@]35[H])[C@@]1(C)CC[C@H](N)C2</smiles> is A steroid alkaloid isolated from Wrightia javanica and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as steroid alkaloid , organonitrogen heterocyclic compound , organic heteropentacyclic compound , primary amino compound .


The molecule <smiles>CC(=O)N1CCCC(=C1)[C@H]2CCCCN2</smiles> is a piperidine alkaloid that is piperidine substituted by a 1-acetyl-1,4,5,6-tetrahydropyridin-3-yl group at position 2 (the 2R-stereoisomer). It has a role as a plant metabolite and a teratogenic agent. It is a piperidine alkaloid, a N-acylpiperidine and a member of acetamides.


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CCC4=C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)c1ccc(=O)oc1</smiles> is scillarenin. Its functional parent is bufanolide . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 14beta-hydroxy steroid .


The molecule <smiles>CC(CC1=CC(=C(C=C1OC)I)OC)N</smiles> is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. It is an organoiodine compound, a dimethoxybenzene and a member of amphetamines. It derives from an amphetamine.


The molecule <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C</smiles> is A withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has the role of antineoplastic agent . Its functional parent is withanolide D .  It is also related to or classified as delta-lactone  . 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 enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , 20-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>CC1=CC(=C(C(=C1C(=O)C2=C(C=CC(=C2C)Br)OC)OC)OC)OC</smiles> is a member of the class of benzophenones that is benzophenone in which one of the phenyl groups is substituted by methoxy groups at positions 2, 3, and 4 and by a methyl group at position 6, while the other is substituted at positions 2, 3, and 6 by methyl, bromine, and methoxy groups, respectively. A fungicide with protectant and curative properties, it is used for the control of powdery mildew in cereals and grape vines. It has a role as an antifungal agrochemical. It is a member of benzophenones, an aromatic ether, an organobromine compound and an aryl phenyl ketone fungicide.


The molecule <smiles>O=C[C@H](O)[C@@H](O)[C@@H](O[C@H]1O[C@H]([C@@H](O[C@H]2O[C@H]([C@@H](O[C@H]3O[C@H]([C@@H](O[C@H]4O[C@H]([C@H](N[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)CO)[C@@H]([C@@H]4O)O)C)[C@@H]([C@H]3O)O)CO)[C@@H]([C@@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO</smiles> <smiles>O=C[C@H](O)[C@@H](O)[C@@H](O[C@H]1O[C@H]([C@@H](O[C@H]2O[C@H]([C@@H](O[C@H]3O[C@H]([C@@H](O[C@H]4O[C@H]([C@H](N[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)[C@@H]([C@H]5O)CO)[C@@H]([C@@H]4O)O)C)[C@@H]([C@H]3O)O)CO)[C@@H]([C@@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)[C@H](O)CO</smiles> is Oligostatin E. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]1(O)CC[C@@]2([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> <smiles>[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]1(O)CC[C@@]2([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A  withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent .  It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 17alpha-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>CCC(=O)OCC(COC(=O)CC)OC(=O)CC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester.


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)([O-])=O)CO)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2NC(=O)C)O)OP(OC[C@@H](CO)O)(O)=O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>C[C@H]([C@@H]1OC(=O)C(C)=C(C)[C@@H]1O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C</smiles> <smiles>C[C@H]([C@@H]1OC(=O)C(C)=C(C)[C@@H]1O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C</smiles> is A withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent . Its functional parent is tubocapsanolide A .  It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , 23-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)O)C4=C(NC5=CC=CC=C54)O</smiles> is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by an indol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a deoxyviolaceinate.


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate  .


The molecule <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C</smiles> <smiles>CC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]21C</smiles> is A withanolide that is the 20-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent . Its functional parent is tubocapsanolide A .  It is also related to or classified as delta-lactone  . 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 enone  . It is also related to or classified as epoxy steroid , 20-hydroxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the six amino groups of framycetin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a framycetin.


The molecule <smiles>[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]12O[C@]1([H])C[C@@]1([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]21C</smiles> <smiles>[H][C@@]1(CC(C)=C(C)C(=O)O1)[C@@H](C)[C@@]12O[C@]1([H])C[C@@]1([H])[C@]3([H])C[C@@]4([H])O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@@]3([H])CC[C@]21C</smiles> is A  withanolide that is 5beta,6beta:16alpha,17alpha-diepoxywitha-2,24-dienolide substituted by a hydroxy group at position 4 and an oxo group at position 1. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor .  It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as enone  . It is also related to or classified as epoxy steroid , ergostanoid , 4-hydroxy steroid , withanolide .


The molecule <smiles>CCCCCCCC/C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5E)-tetradecenoic acid. It has a role as a rat metabolite. It is an 11,12-saturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5E)-tetradecenoyl-CoA(4-).


The molecule <smiles>[NH3+][C@@H](CC(Cl)=C)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CC(Cl)=C)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-amino-4-chloropent-4-enoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion  .


The molecule <smiles>[NH3+]CCCCC([O-])=O</smiles> <smiles>[NH3+]CCCCC([O-])=O</smiles> is zwitterionic form of 5-aminopentanoic acid having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O</smiles> <smiles>NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O</smiles> is the D-enantiomer of argininium(1+). It has the role of human metabolite . It is a conjugate acid of D-arginine . It is also related to or classified as argininium(1+)  .


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1</smiles> is A member of the class of  guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against  cathepsin B and L. It has the role of cathepsin B inhibitor . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It has the role of fungal metabolite .    It is also related to or classified as epoxide  . It is also related to or classified as guanidines , imidazoles , monocarboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)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](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is an oligosaccharide derivative that is an undecasaccharide in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.


The molecule <smiles>O=C1C=C(OC)[C@H]([C@@H]1C)CO</smiles> <smiles>O=C1C=C(OC)[C@H]([C@@H]1C)CO</smiles> is 4-(Hydroxymethyl)-3-methoxy-5-methylcyclopent-2-enone. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>CCC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1</smiles> <smiles>CCC(C)[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCc1c[nH]c(N)n1</smiles> is A member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has the role of cathepsin B inhibitor . It has the role of cathepsin L (EC 3.4.22.15) inhibitor . It has the role of fungal metabolite .    It is also related to or classified as epoxide  . It is also related to or classified as guanidines , imidazoles , monocarboxylic acid , dicarboxylic acid monoamide .


The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O</smiles> is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an aromatic ether. It is a conjugate acid of a 4-(2,4-dichlorophenoxy)butanoate.


The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> <smiles>O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@@H]2NC(=O)C)O)O)CO)CO)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate acid of N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-) . It is also related to or classified as N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate  .


The molecule <smiles>O.O.O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the tetrahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(C)CO</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(C)CO</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from  Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has the role of metabolite . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , tetrol .


The molecule <smiles>CC(C1=CNC2=CC=CC=C21)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobutyric acid which is substituted at position 3 by an indol-3-yl group. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid. It derives from a butyric acid.


The molecule <smiles>COc1cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3-c2c(O)c1OC</smiles> <smiles>COc1cc2CC(C)C(C)Cc3cc(O)c(OC)c(OC)c3-c2c(O)c1OC</smiles> is Rubrisandrin A(2:1 Inseparable mixture of regeoisomers). It has the role of metabolite . It is also related to or classified as tannin .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCCNC(=O)OCC2=CC=CC=C2)OC)OC(=O)C3=CC=CC=C3)N=[N+]=[N-]</smiles> is a multi-functionalised hexoside consisiting of 2-(N-benzyloxycarbonylamino)ethyl-4,6-dideoxy-alpha-D-glucoside having methyl, benzoyl and azido groups at positions 2, 3 and 4 respectively. It is a hexoside, an azide and a monosaccharide derivative. It derives from a D-galactopyranose.


The molecule <smiles>CC(C)(O)C(O)COc1c2ccoc2nc2cc3OCOc3cc12</smiles> <smiles>CC(C)(O)C(O)COc1c2ccoc2nc2cc3OCOc3cc12</smiles> is Maculosine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CC(C)C(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3</smiles> is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a member of benzotriazoles, a member of thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.


The molecule <smiles>C1(=CC=C2C(=C1C(=O)O)N=CC(=C2)Cl)Cl</smiles> <smiles>C1(=CC=C2C(=C1C(=O)O)N=CC(=C2)Cl)Cl</smiles> is A quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has the role of herbicide . It has the role of synthetic auxin . It has the role of agrochemical . It is a conjugate acid of quinclorac(1-) .   It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , quinolinemonocarboxylic acid .


The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is dianion of N(6)-(dimethylallyl)adenosine 5'-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[H][C@@]12Cc3c4C=C[C@@]5([H])C(C)(C)O[C@]6([H])CC(=O)O[C@]56Cc4ccc3[C@]1([H])[C@H](C)[C@]([H])(O2)[C@@]1([H])OC(=O)C(C)=C1</smiles> <smiles>[H][C@@]12Cc3c4C=C[C@@]5([H])C(C)(C)O[C@]6([H])CC(=O)O[C@]56Cc4ccc3[C@]1([H])[C@H](C)[C@]([H])(O2)[C@@]1([H])OC(=O)C(C)=C1</smiles> is A terpene lactone that is a bisnortriterpenoid possessing an aromatic ring. It is isolated from the leaves and stems of  Schisandra rubriflora and has been shown to exhibit anti-HIV-1 activity. It has the role of metabolite . It has the role of anti-HIV-1 agent .  It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ether , terpene lactone , hexacyclic triterpenoid .


The molecule <smiles>C([C@@H]([C@@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is dicarboxylate anion of 2-dehydro-3-deoxy-D-glucaric acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-glucaric acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. Its functional parent is D-glucuronic acid . It is a conjugate acid of UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate . It is a conjugate acid of UDP-2-acetamido-2-deoxy-D-glucuronate(3-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C\C=C(/C)CCC=C(C)C</smiles> <smiles>COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C\C=C(/C)CCC=C(C)C</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 6 and 8, a geranyl group at position 1 and a methoxy group at position 2. Isolated from  Mesua and Garcinia dioica, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite . It has the role of antibacterial agent . It has the role of antineoplastic agent . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(NC1=CC=CC=C1)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a carboxylic ester that is a modified acyl glycerol with oleyl and linoleyl entities at C-1 and C-2, respectively, and an aniline moiety at C-3. It derives from a PAP, an oleic acid and a linoleic acid.


The molecule <smiles>C[Se]C[C@H]([NH3+])C(O)=O</smiles> <smiles>C[Se]C[C@H]([NH3+])C(O)=O</smiles> is an L-alpha-amino acid cation having methylselanylmethyl as the side-chain. It is a conjugate acid of Se-methyl-L-selenocysteine . It is also related to or classified as Se-methylselenocysteinium  .


The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CC1=C(NN=C1)C.OP(=O)(O)O</smiles> is a phosphate salt obtained by reacting 3,4-dimethyl-1H-pyrazole with one equivalent of phosphoric acid. It is a nitrification inhibitor and when used on crops, it prevents nitrogen loss from soil, increases nitrogen use efficiency, and boosts crop yields. It has a role as a nitrification inhibitor. It contains a 3,4-dimethyl-1H-pyrazole.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>COC(=O)C1=C(C=CC(=C1)Cl)Cl</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of 2,5-dichlorobenzoic acid with methanol. It as used as a plant growth regulator and fungicide for grafting of grapevines. It has a role as a plant growth regulator and an antifungal agrochemical. It is a methyl ester and a dichlorobenzene. It derives from a 2,5-dichlorobenzoic acid.


The molecule <smiles>NCCCCC([O-])=O</smiles> <smiles>NCCCCC([O-])=O</smiles> is an amino fatty acid anion that is the  conjugate base of 5-aminopentanoic acid. It is also related to or classified as amino fatty acid anion .


The molecule <smiles>O=CC(O)C(O)C(OC1OC(C(OC2OC(C(OC3OC(C(NC4C(O)C(O)C(O)C(C4O)CO)C(C3O)O)C)C(C2O)O)CO)C(C1O)O)CO)C(O)CO</smiles> <smiles>O=CC(O)C(O)C(OC1OC(C(OC2OC(C(OC3OC(C(NC4C(O)C(O)C(O)C(C4O)CO)C(C3O)O)C)C(C2O)O)CO)C(C1O)O)CO)C(O)CO</smiles> is Oligostatin C. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O</smiles> is a ketohexose bisphosphate that is D-fructose substituted by phosphate groups at positions 1 and 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-fructose.


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)[C@]1(C)CO</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)[C@]1(C)CO</smiles> is A triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>CCCCCCCCCCCCC(CO)O</smiles> is a glycol that is tetradecane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a tetradecane.


The molecule <smiles>S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O</smiles> <smiles>S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](CO)N=C(N3C1)N)O</smiles> is Decarbamoylgonyautoxin-2. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C=C[C@]24OC[C@@]5(CC[C@@H](C)[C@H](C)[C@@]25[H])[C@H](O)C[C@@]34C)C1(C)C</smiles> is A  triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as bridged compound , cyclic ether , triterpenoid saponin , trisaccharide derivative , hexacyclic triterpenoid .


The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]</smiles> is a member of the class of anthocyanin chlorides that has pelargonidin 3-O-beta-D-glucoside as the cationic counterpart. It contains a pelargonidin 3-O-beta-D-glucoside.


The molecule <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)O)O)NC(=O)C)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)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]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(=O)C)O)NC(=O)C)O</smiles> <smiles>O([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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)O)O)NC(=O)C)C[C@H]4O[C@H]([C@H]([C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)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]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H](C(O[C@@H]%11CO)O)NC(=O)C)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide in which two beta-D-Gal-(1->4)-beta-D-GlcNAc disaccharide units are linked (1->2) and (1->4) to the terminal mannose residue of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc tetrasaccharide chain, to the beta-D-mannose residue of which is also linked (1->6) a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Man trisaccharide unit. It has the role of epitope . It is also related to or classified as acetamides , glucosamine oligosaccharide , polysaccharide derivative , amino oligosaccharide .


The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@@H](S)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](S)CC2=O</smiles> <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@@H](S)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](S)CC2=O</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  .  It is also related to or classified as lactam  . It is also related to or classified as organic disulfide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as dithiol , bridged compound , cyclic ketone , organic heterohexacyclic compound .


The molecule <smiles>CC(=CCCC(C)([C@@H]1CC2=C(C=CC(=C2O1)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)OC)O)C</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 3 and a 6-hydroxy-2-methylhept-2-en-6-yl substituted tetrahydrofuran ring across positions 5' and 6'. It has been isolated from Morus nigra. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone and an extended flavonoid.


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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[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]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched N-glycan derivative that is an undecasaccharide derivative consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is also related to or classified as high-mannose oligosaccharide , N-glycan derivative , polysaccharide derivative .


The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@H](OC)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](CC2=O)OC</smiles> <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)C[C@H](OC)[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)[C@H](CC2=O)OC</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as lactam  . It is also related to or classified as ether  . It is also related to or classified as organic disulfide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ketone , organic heterohexacyclic compound .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)OC)OO</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 13(S)-HPODE with methanol. It derives from a methyl linoleate and a 13(S)-HPODE.


The molecule <smiles>OC(=O)CCC=C</smiles> <smiles>OC(=O)CCC=C</smiles> is A pentenoic acid having the double bond at position 4. It is a conjugate acid of pent-4-enoate . It is also related to or classified as pentenoic acid .


The molecule <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO</smiles> <smiles>[C@H](CCCC([O-])=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO</smiles> is an icosanoid anion arising from deprotonation of the carboxylic acid function of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoic acid; major species at pH 7.3. It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE(1-)  .


The molecule <smiles>C[Se]C[C@H](N)C([O-])=O</smiles> <smiles>C[Se]C[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is also related to or classified as Se-methylselenocysteinate  .


The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)CC[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)CCC2=O</smiles> <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])C(=O)CC[C@H](O)[C@]6([H])N5C3=O)C(=O)N4[C@@]1([H])[C@@H](O)CCC2=O</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as diol  . It is also related to or classified as lactam  . It is also related to or classified as organic disulfide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as bridged compound , cyclic ketone , organic heterohexacyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a sphingomyelin obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid.


The molecule <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])[C@@H](O)CC[C@H](O)[C@@]6([H])N5C3=O)C(=O)N4[C@]1([H])[C@@H](O)CC[C@@H]2O</smiles> <smiles>[H][C@]12C[C@@]34SS[C@]5(C[C@]6([H])[C@@H](O)CC[C@H](O)[C@@]6([H])N5C3=O)C(=O)N4[C@]1([H])[C@@H](O)CC[C@@H]2O</smiles> is an organic disulfide  isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as lactam  .  It is also related to or classified as organic disulfide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as tetrol , bridged compound , organic heterohexacyclic compound .


The molecule <smiles>C(C=O)[C@@H]([C@@H](COP(=O)(O)O)O)O</smiles> is the 5-O-phosphono derivative of 2-deoxy-D-ribose. It has a role as a metabolite. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribose 5-phosphate(2-).


The molecule <smiles>COC1=CC(CC[NH3+])=CC=C1O</smiles> <smiles>COC1=CC(CC[NH3+])=CC=C1O</smiles> is A primary ammonium ion that is the conjugate acid of 3-methoxytyramine resulting from the protonation of the primary amino group; Major microspecies at pH 7.3. It is a conjugate acid of 3-methoxytyramine . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO</smiles> <smiles>[C@H](CCCC(O)=O)(/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)OO</smiles> is A polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has the role of human xenobiotic metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate . It is also related to or classified as (5S)-hydroperoxy-18-hydroxy-EPE  .


The molecule <smiles>COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C</smiles> <smiles>COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C</smiles> is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Isolated from Aglaia odorata and Aglaia duperreana, it exhibits antineoplastic activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antileishmanial agent .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as monomethoxybenzene , organic heterotricyclic compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H](C4=C3C=CC(=C4)O)O</smiles> is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 6. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 6beta-hydroxy steroid, a 17-oxo steroid, a 3-hydroxy steroid and a member of phenols. It derives from an estrone. It derives from a hydride of an estrane.


The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(OC)c(c1)-c1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A  biflavonoid that is the 7,4',7''-trimethyl ether derivative of robustaflavone. Isolated from  Selaginella doederleinii, it exhibits cytotoxic activity against human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is robustaflavone . It is also related to or classified as hydroxyflavone , methoxyflavone , ring assembly , biflavonoid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)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)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino ctasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It has a role as a carbohydrate allergen.


The molecule <smiles>C1=COC=CO1</smiles> is an oxacycle that is 4H-pyran in which the methylene group at position 4 is replaced by an oxygen. Non-aromatic.


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(OC)C(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO</smiles> is Quercetin 3,4'-dimethyl ether 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[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@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)C(O)O[C@H](CO)[C@@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotetraose comprised of four D-galactose residues connected sequentially by alpha(1->3), beta(1->4) and alpha(1->3) linkages. It is also related to or classified as galacotetraose .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])[NH3+])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O[C@@H]4[C@H](O[C@H](O[C@H]5[C@@H]([C@H]([C@@H](C[C@@H]5[NH3+])[NH3+])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)[NH3+])O)O)[C@@H]([C@H]4O)O)C[NH3+])[O-])[C@@H](O)[C@H]3O</smiles> is 4'-adenylylkanamycin A(3+). Its functional parent is kanamycin A(4+) . It is a conjugate acid of 4'-adenylkanamycin A . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)CC(C)C)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C([O-])=O)CC(C)C)=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-leucine(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is A guanosine 5'-phosphate that is the N(7)-methyl derivative of guanosine 5'-monophosphate. Its functional parent is guanosine 5'-monophosphate . It is a conjugate acid of 7-methylguanosine 5'-phosphate(1-) . It is also related to or classified as ammonium betaine , guanosine 5'-phosphate .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[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@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactotriose in which the three D-galactosyl residues are connected via sequential alpha-(1->3)- and beta-(1->4)-linkages. It is also related to or classified as galactotriose .


The molecule <smiles>N[C@H](C[SeH])C(O)=O</smiles> <smiles>N[C@H](C[SeH])C(O)=O</smiles> is D-selenocysteine. It is a conjugate acid of D-selenocysteinate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as selenocysteine  .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is kanamycin A. It has the role of bacterial metabolite . It is also related to or classified as kanamycins .


The molecule <smiles>[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> <smiles>[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12</smiles> is the hydrochloride hydrate salt of ziprasidone. It is also related to or classified as hydrate , hydrochloride .


The molecule <smiles>CC(C)[NH2+]CC(Cl)C1=CC2=CC=CC=C2C=C1</smiles> <smiles>CC(C)[NH2+]CC(Cl)C1=CC2=CC=CC=C2C=C1</smiles> is A secondary ammonium ion that is the conjugate acid of N-[2-chloro-2-(naphthalen-2-yl)ethyl]propan-2-amine resulting from the protonation of the secondary amino group; Major species at pH 7.3. It is a conjugate acid of N-[2-chloro-2-(naphthalen-2-yl)ethyl]propan-2-amine . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>[C@@H](CC(C)=O)(C(=O)[O-])[NH3+]</smiles> <smiles>[C@@H](CC(C)=O)(C(=O)[O-])[NH3+]</smiles> is A 2-amino-4-oxopentanoic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of (R)-2-amino-4-oxopentanoic acid; major microspecies at pH 7.3. It is also related to or classified as 2-amino-4-oxopentanoic acid zwitterion  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an alpha-D-galactosyl-(1->2)-D-galactose in which the reducing end anomeric centre has alpha-configuration. It has the role of epitope . It is also related to or classified as alpha-D-Galp-(1->2)-D-Galp  .


The molecule <smiles>C=1(C(=CNC(N1)=O)C)OC</smiles> <smiles>C=1(C(=CNC(N1)=O)C)OC</smiles> is A methylthymine in which the methyl group is located at the O4-position. It has the role of human metabolite . It is also related to or classified as methylthymine , aromatic ether .


The molecule <smiles>Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1</smiles> <smiles>Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1</smiles> is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has the role of protein kinase inhibitor . Its functional parent is 4-benzoylpyrazole . Its functional parent is monofluorobenzene .  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzoylpyrazole  . It is also related to or classified as propane-1,2-diols , primary amino compound .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CS)C(O)=O</smiles> is A compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. Its functional parent is L-cysteine . Its functional parent is benzylpenicillin . It is also related to or classified as thiazolidinedicarboxylic acid , dicarboxylic acid .


The molecule <smiles>[N+](CCCl)(C)(C)C</smiles> <smiles>[N+](CCCl)(C)(C)C</smiles> is A quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants. It has the role of plant growth retardant . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>P([C@H](NC(=O)C)C)([O-])(=O)O</smiles> <smiles>P([C@H](NC(=O)C)C)([O-])(=O)O</smiles> is an organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>O1[C@@H](OC2=C3[C@H](O)C[C@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=CC=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> <smiles>O1[C@@H](OC2=C3[C@H](O)C[C@H](OC3=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=C2CO)C)C5=CC=CC=C5)C(O)[C@@H](O)[C@H](O)C1CO</smiles> is Pneumatopterin A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CSCCS([O-])(=O)=O</smiles> <smiles>CSCCS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[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](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[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](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCC(CC)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCC(CC)O</smiles> is A leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 18. It has the role of mouse metabolite . Its functional parent is leukotriene B4 . It is a conjugate acid of 18-hydroxyleukotriene B4(1-) . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>P([C@H]([NH3+])C)([O-])(=O)[O-]</smiles> <smiles>P([C@H]([NH3+])C)([O-])(=O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3. It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>[H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21</smiles> <smiles>[H][C@]12N(C)CC[C@]1(c1ccccc1N2C)[C@@]12CCN(C)[C@]1([H])N(C)c1ccccc21</smiles> is (-)-folicanthine. Its functional parent is (-)-chimonanthine . It is also related to or classified as folicanthine  .


The molecule <smiles>O[C@H]1CC[C@@H](CC1)C([O-])=O</smiles> <smiles>O[C@H]1CC[C@@H](CC1)C([O-])=O</smiles> is the conjugate base of trans-4-hydroxycyclohexanecarboxylic acid; major species at pH 7.3. Its functional parent is cyclohexanecarboxylate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O</smiles> is A branched amino hexasaccharide, which is a constituent of human breast milk. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21</smiles> <smiles>CN1CCC2(C1N(C)c1ccccc21)C12CCN(C)C1N(C)c1ccccc21</smiles> is folicanthine. Its functional parent is chimonanthine . It is also related to or classified as aminal  . It is also related to or classified as organonitrogen heterocyclic compound , calycanthaceous alkaloid .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCC(C)O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)O)/C=C\CCCC(C)O</smiles> is A leukotriene that is leukotriene B4 carrying an additional hydroxy substituent at position 19. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is leukotriene B4 . It is a conjugate acid of 19-hydroxyleukotriene B4(1-) . It is also related to or classified as secondary allylic alcohol  .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , triol .


The molecule <smiles>C1=CC=C(C=C1)C=2C=CC3=C(C2)C(CC(=O)O)=CN3</smiles> <smiles>C1=CC=C(C=C1)C=2C=CC3=C(C2)C(CC(=O)O)=CN3</smiles> is 5-Ph-IAA is a bumped auxin-inducible degron (AID) ligand that induces Skp1-Cul1-F-box (SCF) E3 ligase complex-mediated ubiquitinaton of Arabidopsis IAA17-derived mini-AID (mAID) degron-fused target proteins in cells expressing a hole-modified Oryza sativa TIR1 (OsTIR1) mutant (F74G or F74A). It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1N2C=CNC2=NC2=C1N=CN2</smiles> <smiles>O=C1N2C=CNC2=NC2=C1N=CN2</smiles> is A nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine. Its functional parent is guanine . It is also related to or classified as imidazopurine , nucleobase analogue .


The molecule <smiles>O([C@H]1C(O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> <smiles>O([C@H]1C(O)[C@@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Artabotryside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][As](O)O</smiles> <smiles>[H][As](O)O</smiles> is arsonous acid. It is a conjugate acid of arsonite(1-) . It is also related to or classified as arsonous acids .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[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]2NC(C)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[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]2NC(C)=O)[C@H]1O</smiles> is A branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk. It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> <smiles>[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O</smiles> is A member of the class of cobalamins that is vitamin B12 in which the cyano group is replaced by a 5'-deoxyadenos-5'-yl moiety. It is one of the two metabolically active form of vitamin B12. It has the role of coenzyme . It has the role of cofactor . It has the role of prosthetic group . It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as corrinoid  . It is also related to or classified as cobalamins .


The molecule <smiles>O=C1NC=2N(C=3NC=NC31)C=CN2</smiles> <smiles>O=C1NC=2N(C=3NC=NC31)C=CN2</smiles> is A nucleobase analogue obtained by addition of an etheno group across positions N2 and 3 of guanine. Its functional parent is guanine . It is also related to or classified as imidazopurine , nucleobase analogue .


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


The molecule <smiles>CCOP(=S)(OCC)SCSC(C)(C)C</smiles> <smiles>CCOP(=S)(OCC)SCSC(C)(C)C</smiles> is terbufos. It has the role of nematicide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as organothiophosphate insecticide , organosulfur compound , organic thiophosphate .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-)  . It is also related to or classified as 2'-deoxynucleoside 5'-monophosphate(2-)  .


The molecule <smiles>COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1</smiles> <smiles>COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 3 and a methoxy group at position 7. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](OC(C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1</smiles> <smiles>C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](OC(C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1</smiles> is Bryophyllin A. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


The molecule <smiles>P(CNC(=O)C)([O-])(=O)O</smiles> <smiles>P(CNC(=O)C)([O-])(=O)O</smiles> is an organophosphonate oxoanion that is the conjugate base of (acetamidomethyl)phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is phosphonate(1-) . It is also related to or classified as organophosphonate oxoanion .


The molecule <smiles>Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1</smiles> is 3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. It has the role of diagnostic agent . It has the role of acid-base indicator . It has the role of two-colour indicator . It is also related to or classified as phenols  .  It is also related to or classified as sultone  . It is also related to or classified as 2,1-benzoxathiole , arenesulfonate ester .


The molecule <smiles>Br/C(/CC/C=C\CCCCCCCCCCCCC)=C/CCCC(O)=O</smiles> <smiles>Br/C(/CC/C=C\CCCCCCCCCCCCC)=C/CCCC(O)=O</smiles> is 6-bromo-tricosa-5E,9Z-dienoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O</smiles> <smiles>[H]C(N[C@H](C(O)=O)C(C)(C)S[Hg]c1ccc(cc1)C(O)=O)=C1N=C(Cc2ccccc2)OC1=O</smiles> is an arylmercury compound consisting of benzylpenicillenic acid conjugated via its mercapto group to 4-carboxyphenylmercury.  It is also related to or classified as benzylpenicillenic acid  . It is also related to or classified as arylmercury compound , monocarboxylic acid .


The molecule <smiles>[H][Sb+]([H])[H]</smiles> <smiles>[H][Sb+]([H])[H]</smiles> is trihydridoantimony(.1+). It is also related to or classified as inorganic radical cation , antimony hydride .


The molecule <smiles>[As+](CCO)(C)(C)C</smiles> <smiles>[As+](CCO)(C)(C)C</smiles> is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has the role of xenobiotic . It has the role of marine metabolite . It has the role of human urinary metabolite . It is also related to or classified as organoarsenic compound , arsonium ion .


The molecule <smiles>OC[C@H]1OC(CO)(O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(CO)(O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide with no free anomeric centre consisting of two galactosyl residues, one glucosyl residue and one fructosyl residue in a liner sequence, linked as shown. It is also related to or classified as tetrasaccharide  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is A 24-hydroxycholesterol that has S configuration at position 24. It is the major metabolic breakdown product of cholesterol in the brain. It has the role of biomarker . It has the role of mouse metabolite . It has the role of human blood serum metabolite . It is also related to or classified as 24-hydroxycholesterol  .


The molecule <smiles>O=C1O[C@@H](CC=CC(=O)CCCC(CC=2C1=C(O)C=C(O)C2)=O)C</smiles> <smiles>O=C1O[C@@H](CC=CC(=O)CCCC(CC=2C1=C(O)C=C(O)C2)=O)C</smiles> is Ilyoresorcy I. It is also related to or classified as macrolide  . It is also related to or classified as resorcinols .


The molecule <smiles>OC1CCC(CC1)C(O)=O</smiles> <smiles>OC1CCC(CC1)C(O)=O</smiles> is A 4-hydroxy monocarboxylic acid that is cyclohexane substituted by a carboxy group at position 1 and a hydroxy group at position 4. It has the role of human urinary metabolite . Its functional parent is cyclohexanecarboxylic acid . It is also related to or classified as 4-hydroxy monocarboxylic acid .


The molecule <smiles>OCC(=O)COP(O)(O)=O</smiles> <smiles>OCC(=O)COP(O)(O)=O</smiles> is A member of the class of glycerone phosphates that consists of glycerone bearing a single phospho substituent. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is dihydroxyacetone . It is a conjugate acid of glycerone phosphate(2-) . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as glycerone phosphates .


The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O</smiles> is A disaccharide derivative comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position. Its functional parent is alpha-D-galactose . It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C</smiles> is Rhamnazin 3-(6''-acetylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .