The molecule <smiles>C(C(CC(O)=O)=C)(O)=O</smiles> <smiles>C(C(CC(O)=O)=C)(O)=O</smiles> is A dicarboxylic acid that is methacrylic acid in which one of the methyl hydrogens is substituted by a carboxylic acid group. It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is succinic acid . It is a conjugate acid of itaconate(2-) . It is also related to or classified as dicarboxylic fatty acid , olefinic compound , dicarboxylic acid .


The molecule <smiles>CC(=C)C1CCC(=CC1)C(O)=O</smiles> <smiles>CC(=C)C1CCC(=CC1)C(O)=O</smiles> is perillic acid. It has the role of antineoplastic agent . It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of perillate . It is also related to or classified as cyclohexenecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O</smiles> <smiles>COC1=CC(=O)C(=CC1=O)c1coc2cc(O)ccc2c1=O</smiles> is A hydroxyisoflavone with a quinone structure in ring B. Isolated from Dalbergia parviflora, it exhibits antineoplastic and anti-inflammatory activities. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It is also related to or classified as 1,4-benzoquinones  .   It is also related to or classified as oxoisoflavone  . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone .


The molecule <smiles>[Na+].COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1</smiles> <smiles>[Na+].COC1=NC(C)=NC(NC(=O)[N-]S(=O)(=O)C2=CC=CC=C2I)=N1</smiles> is the organic sodium salt of iofensulfuron. It is a cross-spectrum herbicide developed by Bayer for use in cereals, corn, soybeans, rice, turf and non-crops. It has the role of herbicide . It is also related to or classified as organic sodium salt .


The molecule <smiles>C=1(NC(=NC1)C(=O)C=2C=3C=CC(=CC3NC2)O)C=4C=5C=CC(=CC5NC4)Br</smiles> <smiles>C=1(NC(=NC1)C(=O)C=2C=3C=CC(=CC3NC2)O)C=4C=5C=CC(=CC5NC4)Br</smiles> is an aromatic ketone that is imidazole that is substituted at positions 2 and 5 by (6-hydroxy-1H-indol-3-yl)carbonyl and 6-bromo-1H-indol-3-yl groups respectively. Isolated from Mediterranean shallow-water sponges Topsentia genetrix, and from Caribbean deep-sea sponges of the Halichondriidae family, it has antitumour and antiviral properties. Toxic to fish. It has the role of antiviral agent . It has the role of antineoplastic agent . It has the role of marine metabolite . It is also related to or classified as imidazoles , indole alkaloid , bromoindole , aromatic ketone , hydroxyindoles .


The molecule <smiles>CC1CN(C(O1)(C)C)C(=O)C(Cl)Cl</smiles> is a member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has a role as a herbicide safener. It is a member of oxazolidines, a tertiary carboxamide and an organochlorine compound.


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


The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A dihydroxyflavone that is  chrysin substituted by a geranyl group at position 8. Its functional parent is chrysin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as dihydroxyflavone .


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H](O)[C@@H]7S[C@@]5(C4=O)C[C@H]6C7=O)C[C@H]3C(C2)=O</smiles> is Epicoccin Q. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 21-hydroxyhenicosanoic acid . It is a conjugate acid of oscr#38(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>OC(=O)CC(=O)CC(=O)\C=C/C(O)=O</smiles> <smiles>OC(=O)CC(=O)CC(=O)\C=C/C(O)=O</smiles> is 4-maleylacetoacetic acid. Its functional parent is oct-2-enedioic acid . It is a conjugate acid of 4-maleylacetoacetate . It is also related to or classified as oxo dicarboxylic acid , beta-diketone .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.


The molecule <smiles>OS(=O)(=O)CCCN1CCOCC1</smiles> <smiles>OS(=O)(=O)CCCN1CCOCC1</smiles> is A Good's buffer substance, pKa = 7.2 at 20 degreeC. It is a conjugate acid of 3-(N-morpholino)propanesulfonate . It is also related to or classified as organosulfonic acid  . It is also related to or classified as morpholines , MOPS .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2O)CO</smiles> is Carthamidin 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(C1=CNC2=C1C=CC=C2)C3=NC(C4=CNC5=CC(Br)=CC=C54)=CN3</smiles> <smiles>O=C(C1=CNC2=C1C=CC=C2)C3=NC(C4=CNC5=CC(Br)=CC=C54)=CN3</smiles> is an aromatic ketone that is imidazole which is substituted by a 1H-indole-3-carbonyl group and a 6-bromo-1H-indol-3-yl group at  positions 2 and 4, respectively. Isolated from the Mediterranean shallow-water sponge, Topsentia genetrix. It is a potent inhibitor of MRSA pyruvate kinase and exhibits antibacterial properties. It has the role of EC 2.7.1.40 (pyruvate kinase) inhibitor . It has the role of antibacterial agent . It has the role of marine metabolite . It is also related to or classified as imidazoles , indole alkaloid , bromoindole , aromatic ketone .


The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 3-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.


The molecule <smiles>[Si+4]</smiles> <smiles>[Si+4]</smiles> is silicon(4+). It is also related to or classified as monoatomic tetracation  . It is also related to or classified as elemental silicon .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)CO)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO</smiles> is 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,7-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O1CC(C(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3</smiles> <smiles>O1CC(C(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3</smiles> is 5,7-Dihydroxy-4'-methoxy-8-methylisoflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)NCCCC(=O)CC(O)=O</smiles> <smiles>CC(=O)NCCCC(=O)CC(O)=O</smiles> is A 3-oxo monocarboxylic acid that is 3-oxohexanoic acid substituted at position 6 by an acetamido group. Its functional parent is 3-oxohexanoic acid . It is a conjugate acid of 6-acetamido-3-oxohexanoate . It is also related to or classified as acetamides , 3-oxo monocarboxylic acid .


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(O)(C)C)C=C4)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(O)(C)C)C=C4)O</smiles> is Coumabiocin A.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


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](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=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](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456N1C3=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 cobalamin in which the central cobalt atom has an oxidation state of +2. It has the role of cofactor . It has the role of human metabolite . It is also related to or classified as cobalamin  .


The molecule <smiles>C(=C(/O)\C=C/C(=O)O)\C(CC(=O)O)=O</smiles> <smiles>C(=C(/O)\C=C/C(=O)O)\C(CC(=O)O)=O</smiles> is an oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer). It is also related to or classified as enol  . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>[C@@H](C)(C(=O)O)CN</smiles> <smiles>[C@@H](C)(C(=O)O)CN</smiles> is (S)-3-aminoisobutyric acid. It has the role of human metabolite . It is a conjugate acid of (S)-3-aminoisobutyrate . It is also related to or classified as 3-aminoisobutyric acid  . It is also related to or classified as beta-amino acid .


The molecule <smiles>O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3</smiles> <smiles>O=C(C1=CNC2=C1C=CC=C2)C3=N[C@@H](C4=CNC5=CC(Br)=CC=C54)CN3</smiles> is A member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has the role of antineoplastic agent . It has the role of marine metabolite . It is also related to or classified as bisindole alkaloid , bromoindole , imidazolines , aromatic ketone .


The molecule <smiles>CC(=CCC/C(=C/CS)/C)C</smiles> is a thiol that is geraniol in which the hydroxy group has been replaced by a thiol group. It is a thiol, an olefinic compound and a monoterpenoid.


The molecule <smiles>OC(CCC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)(C)C</smiles> <smiles>OC(CCC[C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C/3\C[C@@H](O)C[C@H](O)C3)C)C)(C)C</smiles> is 1alpha,25-dihydroxy-19-norvitamin d3 / 1alpha,25-dihydroxy-19-norcholecalciferol. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H]C([H])([H])F</smiles> <smiles>[H]C([H])([H])F</smiles> is A member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has the role of refrigerant . It is also related to or classified as methyl halides , fluoromethanes , fluorohydrocarbon .


The molecule <smiles>O(C(=O)CCCCCCC/C=C/C)C</smiles> <smiles>O(C(=O)CCCCCCC/C=C/C)C</smiles> is Methyl 9-undecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1</smiles> <smiles>CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1</smiles> is (1S,2S,4R)-limonene-1,2-diol. It is also related to or classified as limonene-1,2-diol  . It is also related to or classified as limonene monoterpenoid .


The molecule <smiles>C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@@H]3[C@@H](CC(=O)N5C6=CC=CC=C46)O</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from Strychnos icaja and Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and a secondary alcohol.


The molecule <smiles>O=C1NC=2C(O)=C(C(=O)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)OC(=O)N)C)C)C</smiles> <smiles>O=C1NC=2C(O)=C(C(=O)C(C2)=O)C[C@H](C[C@H](OC)[C@H](O)[C@H](C=C([C@@H]([C@H](CCC=C1C)OC)OC(=O)N)C)C)C</smiles> is 4,5-dihydro-17-O-demethylgeldanamycin. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC(OCC=C(C)C)=C(OC)C=C3)C=C(OCC=C(C)C)C=C2O</smiles> <smiles>O=C1C2=C(OC(=C1)C3=CC(OCC=C(C)C)=C(OC)C=C3)C=C(OCC=C(C)C)C=C2O</smiles> is 7,3'-di-(gamma,gamma-dimethylallyloxy)-5-hydroxy-4'-methoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-21-hydroxyhenicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-21-hydroxyhenicos-2-enoic acid . It is a conjugate acid of oscr#37(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>N(CCC[C@@H](C(O)=O)N)(C(=O)/C=C(/CCO)\C)O</smiles> <smiles>N(CCC[C@@H](C(O)=O)N)(C(=O)/C=C(/CCO)\C)O</smiles> is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as L-ornithine derivative , hydroxamic acid , non-proteinogenic alpha-amino acid .


The molecule <smiles>[Ge++]</smiles> <smiles>[Ge++]</smiles> is germanium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as germanium cation , divalent metal cation .


The molecule <smiles>[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC</smiles> <smiles>[I-].[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC</smiles> is 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine iodide. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic iodide salt .


The molecule <smiles>Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1</smiles> <smiles>Cc1ccc(NC(=O)c2ccc(CN3CCN(CCN)CC3)cc2)cc1Nc1nccc(n1)-c1cccnc1</smiles> is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. Its functional parent is imatinib . It is also related to or classified as pyridines , pyrimidines , N-alkylpiperazine .


The molecule <smiles>OC(=O)C1=CCCNC1</smiles> <smiles>OC(=O)C1=CCCNC1</smiles> is A alpha,beta-unsaturated monocarboxylic acid that is nicotinic acid which has been hydrogenated at the 1-2 and 5-6 positions of the pyridine ring. It has the role of plant metabolite . It has the role of GABA reuptake inhibitor . It is also related to or classified as pyridine alkaloid , tetrahydropyridine , beta-amino acid , secondary amino compound , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1=C(SC=N1)CCO</smiles> is a 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a thiazole.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O</smiles> is A carotenol obtained by formal hydration across the double bonds at position 1 of neurosporene. It has the role of bacterial metabolite . Its functional parent is neurosporene .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as carotenol .


The molecule <smiles>O=C1N[C@H](C(=O)N2[C@H](C(=O)NC3=C(C(=O)N[C@H](C(N4[C@H](C(NC5=C1C=CC=C5)=O)CCC4)=O)CC6=CC=CC=C6)C=CC=C3)CCC2)CC7=CC=CC=C7</smiles> <smiles>O=C1N[C@H](C(=O)N2[C@H](C(=O)NC3=C(C(=O)N[C@H](C(N4[C@H](C(NC5=C1C=CC=C5)=O)CCC4)=O)CC6=CC=CC=C6)C=CC=C3)CCC2)CC7=CC=CC=C7</smiles> is Aspersymmetide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[U+5]</smiles> <smiles>[U+5]</smiles> is uranium(5+). It is also related to or classified as monoatomic pentacation  . It is also related to or classified as uranium cation .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(O)(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(O)(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO</smiles> is 2,5,7,4'-Tetrahydroxyflavanone 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 20-hydroxyicosanoic acid (20-hydroxyarachidic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 20-hydroxyicosanoic acid . It is a conjugate acid of oscr#36(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@H](/C(=C/[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)C)C)CCCC2</smiles> is 13-Demethoxyascomycin. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C(/CCO)\C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C(/CCO)\C)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</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 anhydromevalonic acid. It has the role of coenzyme . It has the role of Aspergillus metabolite . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>C12=CC=C(C=C1CC[C@](O2)([C@@H](CNC[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl</smiles> <smiles>C12=CC=C(C=C1CC[C@](O2)([C@@H](CNC[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl</smiles> is A hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride .


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@@H]([C@](O)(C)[C@H]2[C@@H]([C@@H]1O)[C@H]3[C@@H](CC(C)=CC3)C=C2C)[C@@H](CC)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@@H]([C@](O)(C)[C@H]2[C@@H]([C@@H]1O)[C@H]3[C@@H](CC(C)=CC3)C=C2C)[C@@H](CC)C</smiles> is Pyrenulic acid E. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O([C@@H]1C(O)C(O)[C@@H](O[C@H]1C)OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O([C@@H]1C(O)C(O)[C@@H](O[C@H]1C)OC2=C(O)C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=C2)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Scutellarein 7-xylosyl-(1->4)rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of pyrazines that is N-(methanesulfonyl)-2-{4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetamide carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. An orphan drug used for the treatment of pulmonary arterial hypertension. It is a prodrug for ACT-333679 (the free carboxylic acid). It has a role as an orphan drug, a prostacyclin receptor agonist, a platelet aggregation inhibitor, a vasodilator agent and a prodrug. It is a monocarboxylic acid amide, an ether, a member of pyrazines, an aromatic amine, a tertiary amino compound and a N-sulfonylcarboxamide. It derives from an ACT-333679.


The molecule <smiles>[O-]C(=O)CCC(=O)N(O)CCCC[NH3+]</smiles> <smiles>[O-]C(=O)CCC(=O)N(O)CCCC[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C(=O)(O)/C=C\C=1N=CNC1</smiles> <smiles>C(=O)(O)/C=C\C=1N=CNC1</smiles> is A urocanic acid in which the double bond of the carboxyethene moiety has Z configuration. It is a conjugate acid of cis-urocanate . It is also related to or classified as urocanic acid  .


The molecule <smiles>C(\CC/C=C(/CCCC(C)(C)O)\C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C</smiles> <smiles>C(\CC/C=C(/CCCC(C)(C)O)\C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(C)(C)O)\C)\C)\C)/C)/C</smiles> is A carotenol obtained by formal hydration across the two double bonds at positions 1 and 1' of neurosporene. Its functional parent is neurosporene .  It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as carotenol .


The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1(CC(=CC2)C(C)C)[H])(O)C)O)C</smiles> <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1(CC(=CC2)C(C)C)[H])(O)C)O)C</smiles> is A carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by hydroxy groups at positions 1 and 4, an isoopropyl group at position 7, and by  methyl groups at positions 1 and 4a (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid plant metabolite. It has the role of plant metabolite .   It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as octahydronaphthalenes , sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3OC(CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3OC(CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)CO</smiles> is Isocarthamidin 8-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-20-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-20-hydroxyicos-2-enoic acid . It is a conjugate acid of oscr#35(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>OCc1ccco1</smiles> <smiles>OCc1ccco1</smiles> is A furan bearing a hydroxymethyl substituent at the 2-position. It has the role of Maillard reaction product . It is also related to or classified as primary alcohol  . It is also related to or classified as furans .


The molecule <smiles>O1[C@]2([C@]([C@@H]([C@H]([C@H]1O)O)O)([C@H]([C@]([C@H](C2)O)(C)O)O)O)[H]</smiles> <smiles>O1[C@]2([C@]([C@@H]([C@H]([C@H]1O)O)O)([C@H]([C@]([C@H](C2)O)(C)O)O)O)[H]</smiles> is A heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7.  It is also related to or classified as lactol  . It is also related to or classified as organic heterobicyclic compound , heptol .


The molecule <smiles>CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CO)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]</smiles> is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has a role as a metabolite.


The molecule <smiles>O=C1C=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C</smiles> <smiles>O=C1C=C(OC)C2=C(O)C3=C(O)C=C(OC3=CC2=C1)C</smiles> is TMC-256A1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC3=CC=C(C4OC5=C(C(=O)C4)C=CC(O)=C5)C=C3)CO)COC(=O)C=6C=7C(NC6)=CC=CC7)(O)(=O)=O</smiles> <smiles>S(OC1C(O)(COC1OC2C(O)C(O)C(OC2OC3=CC=C(C4OC5=C(C(=O)C4)C=CC(O)=C5)C=C3)CO)COC(=O)C=6C=7C(NC6)=CC=CC7)(O)(=O)=O</smiles> is [2-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-4-hydroxy-4-[(1H-indole-3-carbonyloxy)methyl]oxolan-3-yl]oxidanesulfonic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CCC1)CC(CCl)C)C)C</smiles> <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CCC1)CC(CCl)C)C)C</smiles> is Dysideaproline F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(CC)=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>[H]C(CC)=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 pent-2-enoyl-CoA. Its functional parent is coenzyme A . It is a conjugate acid of pent-2-enoyl-CoA(4-) .  It is also related to or classified as alk-2-enoyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , short-chain fatty acyl-CoA .


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 consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has a role as a sweetening agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycosylglucose and a maltooligosaccharide.


The molecule <smiles>OC1C=CC=C(C=C)C1O</smiles> <smiles>OC1C=CC=C(C=C)C1O</smiles> is A diol that is cyclohexa-3,5-diene-1,2-diol in which the hydrogen at position 3 is replaced by a vinyl group. It is also related to or classified as diol  .


The molecule <smiles>CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12</smiles> <smiles>CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12</smiles> is A dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has the role of antineoplastic agent . It has the role of retinoic acid receptor alpha/beta agonist . Its functional parent is terephthalic acid . Its functional parent is 4-carbamoylbenzoic acid . It is also related to or classified as retinoid  . It is also related to or classified as dicarboxylic acid monoamide , tetralins .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC(O)=O)[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](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 18-hydroxyoleic acid with beta-sophorose. Its functional parent is 18-hydroxyoleic acid . It is a conjugate acid of (9Z)-18-hydroxyoctadec-9-enoate 18-O-sophoroside . It is also related to or classified as sophoroside  . It is also related to or classified as sophorolipid .


The molecule <smiles>[H]C(=O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-glyceraldehyde 3-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@]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-4]456N1C3=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-4]456N1C3=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 cobalamin in which the central cobalt atom has an oxidation state of +1. It has the role of cofactor . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of cob(I)alamin(1-) . It is also related to or classified as cobalamin  .


The molecule <smiles>C[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a steroid acid anion that is the conjugate base of Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Delta(4)-dafachronic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is 6-oxocampestanol. Its functional parent is campestanol . It is also related to or classified as C28-steroid  . It is also related to or classified as 6-oxo steroid .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCO)(C)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCO)(C)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of mevalonic acid. It has the role of coenzyme . It has the role of Aspergillus metabolite . Its functional parent is mevalonic acid . It is also related to or classified as acyl-CoA  .


The molecule <smiles>Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> <smiles>Cl.Cc1ccc(cc1)C(=C/CN1CCCC1)\c1ccccn1</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of triprolidine and hydrogen chloride. Its monohydrate is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has the role of H1-receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C3=CC(OC)=C(OC)C(OC)=C3</smiles> <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2OC)C3=CC(OC)=C(OC)C(OC)=C3</smiles> is 5,6,7,3',4',5'-Hexamethoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(CC(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3</smiles> <smiles>O1C(CC(=O)C=2C1=C(C(O)=CC2O)C)C3=CC=C(OC)C=C3</smiles> is 5,7-Dihydroxy-4'-methoxy-8-methylflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>COC(C)(C)C</smiles> <smiles>COC(C)(C)C</smiles> is an ether having methyl and tert-butyl as the two alkyl components. It has the role of metabolite . It has the role of non-polar solvent . It has the role of fuel additive . It is also related to or classified as ether  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid.


The molecule <smiles>Cl.C1=CC=C(C(=C1)CC(NC)C)OC</smiles> <smiles>Cl.C1=CC=C(C(=C1)CC(NC)C)OC</smiles> is the hydrochloride salt of methoxyphenamine, a beta-adrenergic receptor agonist that regulates norephinephrine and ephinephrinein concentrations. It is also related to or classified as amphetamines , hydrochloride .


The molecule <smiles>O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC</smiles> <smiles>O(C(CO)CO)C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC</smiles> is MG(0:0/18:3(6Z,9Z,12Z)/0:0).  It is also related to or classified as 2-monoglyceride  . It is also related to or classified as polyunsaturated fatty ester .


The molecule <smiles>OCCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> <smiles>OCCCCCCCC\C=C/CCCCCCCC([O-])=O</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is oleate . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>[H]C(C)=NN(C)C([H])=O</smiles> <smiles>[H]C(C)=NN(C)C([H])=O</smiles> is gyromitrin. Its functional parent is acetaldehyde hydrazone . It is also related to or classified as aldehyde  . It is also related to or classified as hydrazone  .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-6-oxocyclohexane-1-carboxylic acid. It has the role of mouse metabolite . Its functional parent is cyclohexane-1-carbonyl-CoA . It is a conjugate acid of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 19-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 19-hydroxynonadecanoic acid . It is a conjugate acid of oscr#34(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


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](COP(OC[C@@H](CO)O)(O)=O)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](COP(OC[C@@H](CO)O)(O)=O)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-[di(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-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>C[C@@H](CO)C(=O)[O-]</smiles> is the hydroxy fatty acid anion that is formed by loss of a proton from the carboxy group of (S)-3-hydroxyisobutyric acid. It is a conjugate base of a (S)-3-hydroxyisobutyric acid. It is an enantiomer of a (R)-3-hydroxyisobutyrate.


The molecule <smiles>[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> <smiles>[H][C@]1([18F])C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-((18)F)fluoro-D-glucopyranose. It is also related to or classified as 2-deoxy-2-fluoro-D-glucopyranose  . It is also related to or classified as 2-deoxy-2-((18)F)fluoro-D-glucose  .


The molecule <smiles>COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN</smiles> <smiles>COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN</smiles> is an analogue of gefitinib in which the morpholino group is replaced by NH2. Its functional parent is gefitinib . It is also related to or classified as organochlorine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as quinazolines .


The molecule <smiles>C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> <smiles>C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is dication of 3''-adenylylstreptomycin. It is a conjugate acid of 3''-adenylylstreptomycin . It is also related to or classified as guanidinium ion  .


The molecule <smiles>[O-]C(=O)CCCC[C@@H]1CCSS1</smiles> <smiles>[O-]C(=O)CCCC[C@@H]1CCSS1</smiles> is A lipoate that is the conjugate base of (R)-lipoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of cofactor . It is also related to or classified as lipoate  .


The molecule <smiles>O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@@H](CC(C)C)C([O-])=O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-palmitoyl-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-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(2-).


The molecule <smiles>[H]P([H])([O-])=O</smiles> <smiles>[H]P([H])([O-])=O</smiles> is A phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is also related to or classified as phosphorus oxoanion , monovalent inorganic anion .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC([O-])=O)[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](O)[C@@H](CO)O[C@H]2OCCCCCCCC\C=C/CCCCCCCC([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-sophoroside. The major species at pH 7.3. Its functional parent is 18-hydroxyoleate . It is also related to or classified as monounsaturated fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from tetracosanoic acid. It has a role as a mouse metabolite. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoyltaurine(1-).


The molecule <smiles>CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl</smiles> is an etabonate ester, an 11beta-hydroxy steroid, a steroid ester, an organochlorine compound, a steroid acid ester and a 3-oxo-Delta(1),Delta(4)-steroid. It has a role as an anti-inflammatory drug. It derives from a loteprednol.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-19-hydroxynonadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-19-hydroxynonadec-2-enoic acid . It is a conjugate acid of oscr#33(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2(C1)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> <smiles>O=C1N[C@]2(C(=O)O[C@]2(C1)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide K. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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](COP(OC[C@@H](CO)O)([O-])=O)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](COP(OC[C@@H](CO)O)([O-])=O)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-[di(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>CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)c1ccc(=O)oc1</smiles> <smiles>CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)c1ccc(=O)oc1</smiles> is Hellebrigenin 3-acetate. Its functional parent is bufanolide . It is also related to or classified as steroid lactone .


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(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> <smiles>O1[C@@H]([C@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C=4C=C(OC)C(O)=C(O)C4)CO</smiles> is Laricitrin 3-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OCC(CO)(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> <smiles>OCC(CO)(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> is A pentaerythritol nitrate in which two of the hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as pentaerythritol nitrate .


The molecule <smiles>OC1(C(C[C@@H](O)C=C1C)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C(=O)CC=2C(C[C@H](O)CC2C)(C)C)\COC(=O)CCCCCCCCCCCC)\C</smiles> <smiles>OC1(C(C[C@@H](O)C=C1C)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C(=O)CC=2C(C[C@H](O)CC2C)(C)C)\COC(=O)CCCCCCCCCCCC)\C</smiles> is 6'-Hydroxysiphonaxanthin ester/ 6'-Hydroxysiphonaxanthin dodecenoate/ 6'-Hydroxysiphonaxanthin 19-(trans-delta2-dodecenoate). It is also related to or classified as xanthophyll  .


The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC=C(O)C=C3</smiles> <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC=C(O)C=C3</smiles> is Folerogenin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1</smiles> <smiles>Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1</smiles> is A pentahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3', 4' and 5'. It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as pentahydroxyflavanone  . It is also related to or classified as 3',5'-dihydroxyflavanone  .


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


The molecule <smiles>OCCN(CCO)CC(O)=O</smiles> <smiles>OCCN(CCO)CC(O)=O</smiles> is A  bicine that is a Good's buffer substance, pKa = 8.35 at 20 degreeC. It is a conjugate acid of [bis(2-hydroxyethyl)amino]acetate . It is also related to or classified as bicine .


The molecule <smiles>OC(=O)C1CCC(=O)C=C1</smiles> <smiles>OC(=O)C1CCC(=O)C=C1</smiles> is A cyclohexenecarboxylic acid that is 4-oxocyclohexanecarboxylic acid carrying a double bond at position 2. Its functional parent is 4-oxocyclohexanecarboxylic acid . It is a conjugate acid of 4-oxocyclohex-2-ene-1-carboxylate . It is also related to or classified as cyclohexenecarboxylic acid , 5-oxo monocarboxylic acid , cyclohexenones .


The molecule <smiles>CC1=CC(=CC2=C1C(C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)=O)OC</smiles> <smiles>CC1=CC(=CC2=C1C(C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)=O)OC</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has the role of fungal metabolite .   It is also related to or classified as organochlorine compound  . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]</smiles> <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]</smiles> is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl ester of nocamycin E. It has the role of antibacterial agent . It has the role of bacterial metabolite . Its functional parent is nocamycin E . It is a conjugate acid of nocamycin I(1-) .  It is also related to or classified as methyl ester  .  It is also related to or classified as enol  . It is also related to or classified as tetramic acids , organic heterotricyclic compound , spiroketal , gamma-lactam , olefinic compound .


The molecule <smiles>[H][C@]12C[C@]3(C)CC=C[C@]3(C)[C@@]1([H])C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]</smiles> <smiles>[H][C@]12C[C@]3(C)CC=C[C@]3(C)[C@@]1([H])C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)CO</smiles> is Stepposide. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O\C(C([O-])=O)=C(Cl)\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> <smiles>O\C(C([O-])=O)=C(Cl)\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> is (2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate. Its functional parent is octa-2,4,7-trienoate . It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCC\C=C\CCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC\C=C\CCCCCC</smiles> is A 7-tricosene in which the double bond at position 7 has trans-configuration. It is also related to or classified as 7-tricosene  .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 18-hydroxyoctadecanoic acid . It is a conjugate acid of oscr#32(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of uridine 5'-monophosphate(2-) . It is also related to or classified as uridine 5'-phosphate , pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C</smiles> <smiles>[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C</smiles> is the hydrochloride salt of buprenorphine. It has the role of opioid analgesic . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It has the role of delta-opioid receptor antagonist . It is also related to or classified as hydrochloride .


The molecule <smiles>COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> <smiles>COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. Its functional parent is dauricine .  It is also related to or classified as phenols  . It is also related to or classified as bisbenzylisoquinoline alkaloid , aromatic ether , tertiary amino compound .


The molecule <smiles>O1CC(O)(C2=C(O)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> <smiles>O1CC(O)(C2=C(O)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is 4'-Methoxy-2',3,7-trihydroxyisoflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(OC)CC(NC1=CC=C(C=O)C=C1)C(O)/C=C/C(O)C</smiles> <smiles>O=C(OC)CC(NC1=CC=C(C=O)C=C1)C(O)/C=C/C(O)C</smiles> is Obscurolide-C2 methyl ester. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a D-glucitol.


The molecule <smiles>[H]C([H])([H])Cl</smiles> <smiles>[H]C([H])([H])Cl</smiles> is A one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group. It has the role of mutagen . It has the role of marine metabolite . It has the role of refrigerant . It is also related to or classified as chloromethanes , methyl halides .


The molecule <smiles>CC1=CC(=C(C2=C1C(C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)=O)Cl)O</smiles> <smiles>CC1=CC(=C(C2=C1C(C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)=O)Cl)O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has the role of lichen metabolite .  It is also related to or classified as organochlorine compound  . It is also related to or classified as polyphenol , xanthones .


The molecule <smiles>O(C=1C(=CC(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> <smiles>O(C=1C(=CC(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether .


The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C1=CC(=O)OC1</smiles> <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C1=CC(=O)OC1</smiles> is A cardenolide glycoside that consists of strophanthidin having a digitoxosyl group attached at position 3. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is strophanthidin . It is also related to or classified as steroid aldehyde , digitoxoside , 14beta-hydroxy steroid , cardenolide glycoside , 5beta-hydroxy steroid , monosaccharide derivative , steroid lactone .


The molecule <smiles>O=C1C2=C(C=3C(=CC(=C4C3[C@@]1(OC4=O)C)O)/C=C/C=C/C(O)C(O)C)C[C@@H](CO)OC2</smiles> <smiles>O=C1C2=C(C=3C(=CC(=C4C3[C@@]1(OC4=O)C)O)/C=C/C=C/C(O)C(O)C)C[C@@H](CO)OC2</smiles> is 5',6'-dihydroxyacetosellin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-18-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-18-hydroxyoctadec-2-enoic acid . It is a conjugate acid of oscr#31(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O1[C@H]2[C@H]([C@H]([C@@H]1N3C(NC(C=C3)=O)=O)O)O[C@@H](C[C@H]2OP(=O)(O)O)C(=O)O</smiles> <smiles>O1[C@H]2[C@H]([C@H]([C@@H]1N3C(NC(C=C3)=O)=O)O)O[C@@H](C[C@H]2OP(=O)(O)O)C(=O)O</smiles> is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has the role of bacterial metabolite . Its functional parent is uridine 5'-monophosphate . It is also related to or classified as N-glycosyl compound  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as monoalkyl phosphate , 5-hydroxy monocarboxylic acid , pyrimidone , furopyran .


The molecule <smiles>[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1</smiles> <smiles>[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1</smiles> is A 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has the role of radiosensitizing agent . It has the role of anticoronaviral agent . It has the role of antimetabolite . It has the role of antineoplastic agent . It has the role of immunosuppressive agent . It has the role of antiviral drug . It has the role of EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor .  It is also related to or classified as organofluorine compound  . It is also related to or classified as hydrochloride .


The molecule <smiles>O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> <smiles>O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as inositol phosphate oxoanion .


The molecule <smiles>CCOP(OCC)(OC1=CC=CC=C1)=S</smiles> <smiles>CCOP(OCC)(OC1=CC=CC=C1)=S</smiles> is phosphorothioic acid, O,O-diethyl O-phenyl ester. It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)O)OC2=O)[O-])O)C</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of 8-desmethylnovobiocic acid. It is a conjugate base of an 8-desmethylnovobiocic acid.


The molecule <smiles>O(C=1C=CC(=C(C1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> <smiles>O(C=1C=CC(=C(C1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether .


The molecule <smiles>[H][C@@]12c3ccc(O)cc3OC[C@]1(O)Cc1cc(O)c(O)cc21</smiles> <smiles>[H][C@@]12c3ccc(O)cc3OC[C@]1(O)Cc1cc(O)c(O)cc21</smiles> is A organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has the role of antioxidant . It has the role of biological pigment . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . It has the role of histological dye . It is also related to or classified as tertiary alcohol  . It is also related to or classified as catechols  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 17-hydroxymargaric acid . It is a conjugate acid of oscr#30(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid IIB; major species at pH 7.3. It is a conjugate base of a lipid IIB.


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C3=C(O/C(/C3=O)=C/C4=CC(OC)=C(OC)C(OC)=C4)C=C(O)C2C)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C3=C(O/C(/C3=O)=C/C4=CC(OC)=C(OC)C(OC)=C4)C=C(O)C2C)C</smiles> is 6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as aurones  .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has the role of drug metabolite . It has the role of human metabolite . It has the role of fundamental metabolite . Its functional parent is uracil . It is also related to or classified as uridines .


The molecule <smiles>O\C(C([O-])=O)=C(Cl)/C=C\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> <smiles>O\C(C([O-])=O)=C(Cl)/C=C\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> is (2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate. It has the role of mouse metabolite . Its functional parent is octa-2,4-dienoate . It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)OC</smiles> <smiles>C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)OC</smiles> is A naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has the role of non-steroidal anti-inflammatory drug . It has the role of dermatologic drug . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . Its functional parent is CD437 . It is also related to or classified as monocarboxylic acid , naphthoic acid , adamantanes .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is triacontapentaenoic acid having five double bonds located at positions 15, 18, 21, 24 and 27 (the 15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate.


The molecule <smiles>CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I</smiles> <smiles>CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I</smiles> is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of environmental contaminant . It is also related to or classified as organoiodine compound  . It is also related to or classified as hexol  . It is also related to or classified as benzenedicarboxamide  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=C(O)C=CC(O)=C4)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=C(O)C=CC(O)=C4)CO</smiles> is Coccinoside B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12</smiles> <smiles>CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12</smiles> is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has the role of non-steroidal anti-inflammatory drug . It has the role of serotonergic agonist . It has the role of vasoconstrictor agent .  It is also related to or classified as tertiary amine  . It is also related to or classified as sulfonamide  . It is also related to or classified as indoles .


The molecule <smiles>O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O</smiles> <smiles>O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O</smiles> is Isoferreirin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C(=C/C1=CC=C(C(=C1)OC)OC)\C=2C=C(C=C(C2)O)O</smiles> <smiles>C(=C/C1=CC=C(C(=C1)OC)OC)\C=2C=C(C=C(C2)O)O</smiles> is 4'-O-methylisorhapontigenin. It is also related to or classified as ether  . It is also related to or classified as stilbenoid .


The molecule <smiles>O(C(=O)[C@@H](CCCCCCCCCCCCCC)[C@H](CC(O)=O)C(O)=O)C</smiles> <smiles>O(C(=O)[C@@H](CCCCCCCCCCCCCC)[C@H](CC(O)=O)C(O)=O)C</smiles> is Rangiformic acid.  It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives .


The molecule <smiles>C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C</smiles> is the parent member of the class of aplysiatoxins. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a carcinogenic agent, a cyanotoxin, a protein kinase C agonist, a marine metabolite and an algal metabolite. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a bromophenol, an organic heterotricyclic compound and a spiroketal.


The molecule <smiles>CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> <smiles>CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> is A dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has the role of radioopaque medium . It is also related to or classified as organoiodine compound  .


The molecule <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=CC=C5)C(OO4)=O</smiles> <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=CC=C5)C(OO4)=O</smiles> is A member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Renilla luciferin. It has the role of oxidized luciferins . Its functional parent is Renilla luciferin .  It is also related to or classified as phenols  . It is also related to or classified as organic peroxide , aromatic amine , pyrazines , secondary amino compound .


The molecule <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=C(O)C=C(OC)C=C3</smiles> <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=C(O)C=C(OC)C=C3</smiles> is 2',7-Dihydroxy-4',6-dimethoxyisoflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> <smiles>O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> is 5-Hydroxy-7,2',3',4',5'-pentamethoxyflavone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4CC3)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4CC3)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is KS-619-1. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-9-hydroxynon-2-enoic acid . It is a conjugate acid of oscr#3(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(NC(C=C2)=O)=O)O)OC(=C)C(=O)O)COP(=O)(O)O</smiles> <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(NC(C=C2)=O)=O)O)OC(=C)C(=O)O)COP(=O)(O)O</smiles> is A uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group. It has the role of bacterial metabolite . Its functional parent is uridine . It is also related to or classified as uridine 5'-phosphate , pyrimidine ribonucleoside 5'-monophosphate .


The molecule <smiles>C12=CC=C(C=C1CC[C@@](O2)([C@H](C[NH2+]C[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F</smiles> <smiles>C12=CC=C(C=C1CC[C@@](O2)([C@H](C[NH2+]C[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F</smiles> is an organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol. It is a conjugate acid of (R,S,S,S)-nebivolol . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>[NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O</smiles> <smiles>[NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O</smiles> is zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCC</smiles> <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-palmitoyl-L-alanine, 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-alaninate(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>O=C1O[C@@](C(=O)O)([C@H](C(=O)O)CCCCCCCCCCOC(=O)C)CC1</smiles> <smiles>O=C1O[C@@](C(=O)O)([C@H](C(=O)O)CCCCCCCCCCOC(=O)C)CC1</smiles> is Spiculisporic acid E. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC1=C(C=C2C=CC(=C(C2=N1)F)F)OC3=C(C(=CC=C3)F)C(C)(C)O</smiles> is a member of the class of quinolines that is quinoline substituted by a methyl group, 3-fluoro-2-(2-hydroxypropan-2-yl)phenoxy group, fluoro group and fluoro group at positions 2, 3, 7 and 8, respectively. It is a fungicide being developed by Nippon-Soda Co. Ltd (Japan) which has stable efficacy against a wide range of plant diseases, such as gray mold, scab and rice blast. It has a role as a fungicide. It is a member of quinolines, an organofluorine compound, an aromatic ether and a member of benzyl alcohols.


The molecule <smiles>O1[C@@H](CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=CC(O)=C3</smiles> <smiles>O1[C@@H](CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=CC(O)=C3</smiles> is Blumeatin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4</smiles> <smiles>[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4</smiles> is atidane. It is also related to or classified as diterpene alkaloid , terpene alkaloid fundamental parent .


The molecule <smiles>CCCCCC(C1=C(C=C2C(C(C3=C(C=C(C=C3O)OC)C2=O)=O)=C1O)O)=O</smiles> <smiles>CCCCCC(C1=C(C=C2C(C(C3=C(C=C(C=C3O)OC)C2=O)=O)=C1O)O)=O</smiles> is 2-hexanoyl-1,3,8-trihydroxy-6-methoxy-anthraquinone. It is also related to or classified as polyketide  . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(C)=C)[H])(O)C)O)C</smiles> <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(C)=C)[H])(O)C)O)C</smiles> is A sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has the role of plant metabolite . It is also related to or classified as diol  .  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 sesquiterpenoid , carbobicyclic compound , olefinic compound .


The molecule <smiles>Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O</smiles> <smiles>Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O</smiles> is an aryl sulfide having two 5-chloro-2-hydroxyphenyl groups attached to sulfur; an antiinfective drug mostly used in veterinary medicine. It has the role of antiinfective agent . It has the role of drug allergen . It is also related to or classified as polyphenol , aryl sulfide , monochlorobenzenes , bridged diphenyl antifungal drug .


The molecule <smiles>BrC1=C(O)C(=CC(=C1)O)CO</smiles> <smiles>BrC1=C(O)C(=CC(=C1)O)CO</smiles> is 2-bromogentisyl alcohol. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzenediols .


The molecule <smiles>C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N.[Fe+3]</smiles> <smiles>C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N.[Fe+3]</smiles> is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is also related to or classified as homoallylic alcohol  . It is also related to or classified as Fe(III)-complexed hydroxamate siderophore .


The molecule <smiles>C[C@H]1C[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H]([C@@H]([C@]3(CCl)O)OC(=O)C)OC(=O)C)C(C)C)[C@@H](O2)[C@](CCC1=O)(C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A. It has a role as a coral metabolite. It is an acetate ester, a cyclic ketone, a eunicellin diterpenoid, a macrocycle, an organochlorine compound and an oxacycle.


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-17-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-17-hydroxyheptadec-2-enoic acid . It is a conjugate acid of oscr#29(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>OC(=O)CCCC[C@H]1CCSS1</smiles> <smiles>OC(=O)CCCC[C@H]1CCSS1</smiles> is the (S)-enantiomer of lipoic acid. Not found in nature, it may exert detrimental effects on biosystems. Its functional parent is octanoic acid . It is also related to or classified as lipoic acid  . It is also related to or classified as dithiolanes , heterocyclic fatty acid , thia fatty acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate having myristoyl (tetradecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-myristoyl-sn-glycerol 3-phosphate(2-).


The molecule <smiles>[H]O[O]</smiles> <smiles>[H]O[O]</smiles> is hydroperoxyl. It is also related to or classified as oxygen radical , reactive oxygen species .


The molecule <smiles>OC(=O)CCCCC\C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>OC(=O)CCCCC\C=C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is Tetracosahexaenoic acid, n-3. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCC1(C=2C=C(C=C(C2C(=O)O1)OC=3C(=C(C(=CC3O)O)C(=O)O)CCCCC)OC)O</smiles> <smiles>CCCCC1(C=2C=C(C=C(C2C(=O)O1)OC=3C(=C(C(=CC3O)O)C(=O)O)CCCCC)OC)O</smiles> is A member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has the role of radical scavenger . It has the role of lichen metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , aromatic ether , 2-benzofurans .


The molecule <smiles>C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N</smiles> <smiles>C(CN(C(/C=C(/CCO)\C)=O)[O-])C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N([O-])CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)[O-])(NC1=O)[H])=O)[H])N</smiles> is A hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has the role of siderophore . It is also related to or classified as hydroxamic acid anion .


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COC</smiles> is A D-aldohexose that is D-glucose in which the hydrogen of the hydroxy group at position 6 has been substituted by a methyl group. Its functional parent is aldehydo-D-glucose . It is also related to or classified as D-aldohexose derivative .


The molecule <smiles>C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O</smiles> is a semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative.


The molecule <smiles>NC(CCCNC(N)=O)C(O)=O</smiles> <smiles>NC(CCCNC(N)=O)C(O)=O</smiles> is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has the role of hapten . It has the role of Daphnia magna metabolite . It is a conjugate acid of citrullinate . It is also related to or classified as citrullines .


The molecule <smiles>C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)OC)O)=O)[O-]</smiles> <smiles>C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)OC)O)=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O)=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC(O)=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=C2)CO</smiles> is Steppogenin 4'-O-beta-D-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[NH3+]CCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC([O-])=O</smiles> <smiles>[NH3+]CCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to the amino group of pre-putrebactin; Major microspecies at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12</smiles> <smiles>Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12</smiles> is A hydroxyaurone that is aurone substituted by a hydroxy group at position 6 and a methylenedioxy group across positions 4 and 5 respectively. It has the role of plant metabolite . Its functional parent is aurone . It is also related to or classified as hydroxyaurone .


The molecule <smiles>CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C</smiles> is an epoxy steroid that is pregnenolone which has an epoxy group whose oxygen is attached to the 16alpha and 17alpha-positions. It is a sterol, a 20-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, a C21-steroid and an epoxy steroid.


The molecule <smiles>C(CCCCCCCCCCC(=O)[O-])(=O)[H]</smiles> <smiles>C(CCCCCCCCCCC(=O)[O-])(=O)[H]</smiles> is A omega-oxo fatty acid anion that is the conjugate base of 12-oxododecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion  .  It is also related to or classified as omega-oxo fatty acid anion  . It is also related to or classified as aldehydic acid anion .


The molecule <smiles>C(CCCCCC(CCCC)C)CCC(O)=O</smiles> <smiles>C(CCCCCC(CCCC)C)CCC(O)=O</smiles> is A branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. Its functional parent is tetradecanoic acid . 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 .


The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(CC=C(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=C(CC=C(C)C)C=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Tolypocladin L. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(O)C=C4)C=C(O)C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC(O)=C(O)C=C4)C=C(O)C2)CO</smiles> is Eriodictyol 5-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 16-hydroxyhexadecanoic acid (also known as juniperic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 16-hydroxyhexadecanoic acid . It is a conjugate acid of oscr#28(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NC(=O)CCOCCOCCOCCOCN</smiles> <smiles>CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)NC(=O)CCOCCOCCOCCOCN</smiles> is an analogue of staurosporine where the N-methyl group is replaced by a long-chain acyl group. Its functional parent is staurosporine . It is also related to or classified as monocarboxylic acid amide  .  It is also related to or classified as polyether  . It is also related to or classified as organic heterooctacyclic compound , indolocarbazole .


The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolate that is the conjugate base of glucobrassicin, obtained by deprotonation of the sulfo group. It is also related to or classified as indolylmethylglucosinolate  .


The molecule <smiles>OC(=O)CCCC[C@@H](S)CCS</smiles> <smiles>OC(=O)CCCC[C@@H](S)CCS</smiles> is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of (R)-dihydrolipoate . It is also related to or classified as dihydrolipoic acid  .


The molecule <smiles>S(O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(O)(=O)=O</smiles> <smiles>S(O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C)(O)(=O)=O</smiles> is Epitestosterone sulfate. It is a conjugate acid of epitestosterone sulfate(1-) . It is also related to or classified as steroid sulfate .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=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)O</smiles> is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA.


The molecule <smiles>CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC</smiles> <smiles>CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)OC</smiles> is methyl (+)-7-isojasmonate. It is also related to or classified as methyl ester  . It is also related to or classified as jasmonate ester .


The molecule <smiles>C(CCCCCCCCCCC(=O)O)(=O)[H]</smiles> <smiles>C(CCCCCCCCCCC(=O)O)(=O)[H]</smiles> is an omega-oxo fatty acid that is dodecanoic acid carrying an oxo group at position 12. Its functional parent is dodecanoic acid . It is a conjugate acid of 12-oxododecanoate .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as aldehydic acid , oxo monocarboxylic acid , omega-oxo fatty acid .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)CO</smiles> is Eriodictyol 3'-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-16-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-16-hydroxyhexadec-2-enoic acid . It is a conjugate acid of oscr#27(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>O=C(O[C@H]1[C@@]2([C@@](OC(=O)C)([C@@H](OC(=O)C)[C@H](C1)C(O)(C)C)[C@H](C[C@H]([C@H]2OC(=O)C)O)C)COC(=O)C)C3=CC=CC=C3</smiles> <smiles>O=C(O[C@H]1[C@@]2([C@@](OC(=O)C)([C@@H](OC(=O)C)[C@H](C1)C(O)(C)C)[C@H](C[C@H]([C@H]2OC(=O)C)O)C)COC(=O)C)C3=CC=CC=C3</smiles> is 1beta,5alpha,6alpha,14-tetraacetoxy-9alpha-benzoyloxy-7beta H-eudesman-2beta,11-diol. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C(CN(C(/C=C(/CCO)\C)=O)O)C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N(O)CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)O)(NC1=O)[H])=O)[H])N</smiles> <smiles>C(CN(C(/C=C(/CCO)\C)=O)O)C[C@@H](C(=O)OCC/C(/C)=C/C(=O)N(O)CCC[C@@]1(NC([C@](CCCN(C(/C=C(/CCO)\C)=O)O)(NC1=O)[H])=O)[H])N</smiles> is A member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has the role of siderophore . It is a conjugate acid of desferricoprogen B(3-) . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  .  It is also related to or classified as carboxylic ester  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as hydroxamic acid , primary amino compound .


The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CNC=O)O)O)OP(=O)(O)O</smiles> is a glycinamide ribonucleotide having a phosphate group at the 5-position and a formyl group on the glycine nitrogen. It is a conjugate acid of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide(2-).


The molecule <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CCC1)CC(C(Cl)Cl)C)C)C</smiles> <smiles>ClC(Cl)C(CC(=O)N(C(C(=O)N1C(C=2SC=CN2)CCC1)CC(C(Cl)Cl)C)C)C</smiles> is Dysideaproline A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(COC6OC(C(O)C(O)C6O)CO)=C</smiles> <smiles>O1C2C(O)(C=3C(OC2)=CC(OC)=C(OC)C3)C(=O)C4=C1C=5CC(OC5C=C4)C(COC6OC(C(O)C(O)C6O)CO)=C</smiles> is Dalbinol O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as rotenoid .


The molecule <smiles>C(=C\\C(=O)O)\\C=C(/C(=O)[O-])\\[O-]</smiles> is a dicarboxylic acid dianion comprising cis,cis-muconate substituted at C-2 by a hydroxy group. It is a conjugate base of a (2E,4Z)-2-hydroxymuconic acid.


The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)[C@@H](C)CC=C21</smiles> <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)[C@@H](C)CC=C21</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite .  It is also related to or classified as sesterterpene  . It is also related to or classified as carbopentacyclic compound , polycyclic olefin .


The molecule <smiles>CCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCC\C=C/CCCCCCCCCC([O-])=O</smiles> is A vaccenate(1-) that is the conjugate base of cis-vaccenic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as vaccenate(1-)  . It is also related to or classified as octadecenoate  .


The molecule <smiles>[Na+].CC[O-]</smiles> <smiles>[Na+].CC[O-]</smiles> is an organic monosodium salt that has ethoxide as the counterion. It has the role of nucleophilic reagent . It is also related to or classified as organic sodium salt .


The molecule <smiles>Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1</smiles> <smiles>Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1</smiles> is A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of laxative . It has the role of plant metabolite . Its functional parent is emodin anthrone . It is a conjugate acid of emodin(1-) . It is also related to or classified as trihydroxyanthraquinone .


The molecule <smiles>[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC</smiles> <smiles>[H]C(=CC([H])=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC)c1n(CC)c2cc(Cl)c(Cl)cc2[n+]1CC</smiles> is the cationic form of a C3 cyanine dye having 1,3-diethyl-5,6-dichloroindoleinine units at each end. It has the role of fluorochrome . It is also related to or classified as cyanine dye , indolium ion .


The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(CC=C(C)C)C=CC7C6C5)C)C)O2</smiles> <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(CC=C(C)C)C=CC7C6C5)C)C)O2</smiles> is Tolypocladin K. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 15-hydroxypentadecanoic acid . It is a conjugate acid of oscr#26(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .


The molecule <smiles>C1(C=2N(C=C(N1C)CCCNC(N)=[NH2+])C=CC2O)=O</smiles> <smiles>C1(C=2N(C=C(N1C)CCCNC(N)=[NH2+])C=CC2O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is peramine(1+) . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C1=2C(=CC(=CC2C(C=3C(=C(C=C(C3C1=O)O)O)C=4C=5C(C=6C=C(C=C(C6C(C5C(=CC4C)O)=O)O)O)=O)=O)C)O</smiles> <smiles>C1=2C(=CC(=CC2C(C=3C(=C(C=C(C3C1=O)O)O)C=4C=5C(C=6C=C(C=C(C6C(C5C(=CC4C)O)=O)O)O)=O)=O)C)O</smiles> is A member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. Its functional parent is emodin . It is also related to or classified as bianthracenes .


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(C)=CCC\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\COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is conjugate base of D-mannosyl undecaprenyl phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](O)[C@H]([C@]2(O)C(O)=C(C(=N)C(C2)=O)C(=O)O)O[C@@H]1C)=C\C</smiles> <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](O)[C@H]([C@]2(O)C(O)=C(C(=N)C(C2)=O)C(=O)O)O[C@@H]1C)=C\C</smiles> is Paulomycin G. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl</smiles> is a hydrochloride that is the monohydrochloride of 4,4'-[(4-iminocyclohexa-2,5-dien-1-ylidene)methanediyl]dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a pararosaniline(1+).


The molecule <smiles>O1C(=O)C=2C3=C(C=CC2C4=CC=C(OC)C=C4)C=CC=C3C1=O</smiles> <smiles>O1C(=O)C=2C3=C(C=CC2C4=CC=C(OC)C=C4)C=CC=C3C1=O</smiles> is 2-(4-Methoxyphenyl)naphthalic anhydride. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>OC12C(C(O)(CC1O)C)C(OC3OC(C(O)C(O)C3O)CO)OC=C2</smiles> <smiles>OC12C(C(O)(CC1O)C)C(OC3OC(C(O)C(O)C3O)CO)OC=C2</smiles> is (1R,4Ar,5S,7R)-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .


The molecule <smiles>O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C1O)COC(=O)CC(O)=O)C5OCC(O)(C5O)CO</smiles> <smiles>O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C1O)COC(=O)CC(O)=O)C5OCC(O)(C5O)CO</smiles> is 3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphosphonato-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) . It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide .


The molecule <smiles>S1S[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)O)O)C(C1(N(C)C3=O)CO)=O</smiles> <smiles>S1S[C@]23N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C2)O)O)C(C1(N(C)C3=O)CO)=O</smiles> is TAN-1496-D.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .