The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@H](O)C(C)C</smiles> is A 7alpha,24-dihydroxycholesterol in which has S configuration at position 24. It has the role of human metabolite . It is also related to or classified as 7alpha,24-dihydroxycholesterol  .


The molecule <smiles>N[C@H](CS)C([O-])=O</smiles> <smiles>N[C@H](CS)C([O-])=O</smiles> is the D-enantiomer of cysteinate(1-). It has the role of fundamental metabolite . It is a conjugate acid of D-cysteinate(2-) . It is also related to or classified as cysteinate(1-)  .


The molecule <smiles>Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1</smiles> <smiles>Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1</smiles> is A member of the class of imidazoles that is 1H-imidazole in which the hydrogen attached to a nitrogen is replaced by a monochlorotrityl group. It has the role of antiinfective agent . It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as monochlorobenzenes , imidazole antifungal drug , conazole antifungal drug , imidazoles .


The molecule <smiles>C[C@@]12CC(=O)O[C@@]13[C@@](C4=C(C(=C(N4)CC5=C(C(=C(N5)/C=C\\6/[C@H]([C@](/C(=C/C(=[NH+]3)[C@H]2CCC(=O)[O-])/N6)(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])(C)O</smiles> is a precorrin carboxylic acid anion that is the hexaanionic form of precorrin-3B. It is a conjugate base of a precorrin-3B. It is a conjugate acid of a precorrin-3B(7-).


The molecule <smiles>CCCCCCCCCCOS(=O)(=O)O</smiles> is an alkyl sulfate that is the sulfuric ester of decanol. It has a role as a Daphnia pulex metabolite and a kairomone. It derives from a decan-1-ol. It is a conjugate acid of a decyl sulfate.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)CN</smiles> is a tripeptide composed of one glycine and two L-phenylalanine residues joined in sequence It has a role as a metabolite.


The molecule <smiles>C1(=O)NC(=NC2=C1C(=CN2[C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)CN[C@H]4C=C[C@@H]([C@@H]4O)O)N</smiles> <smiles>C1(=O)NC(=NC2=C1C(=CN2[C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)CN[C@H]4C=C[C@@H]([C@@H]4O)O)N</smiles> is major species at pH 7.3. It is also related to or classified as nucleoside 5'-monophosphate(2-)  .


The molecule <smiles>C1=2C=3C(C(C1=CC(=CC2)OCCN(CC)CC)=O)=CC(=CC3)OCCN(CC)CC.Cl.Cl</smiles> <smiles>C1=2C=3C(C(C1=CC(=CC2)OCCN(CC)CC)=O)=CC(=CC3)OCCN(CC)CC.Cl.Cl</smiles> is the dihydrochloride salt of tilorone. It is used as an antiviral drug to treat influenza, herpes infection, viral hepatitis, acute respiratory viral infections and SARS. It has the role of antineoplastic agent . It has the role of antiviral drug . It has the role of interferon inducer . It has the role of nicotinic acetylcholine receptor agonist . It has the role of anti-inflammatory agent . It is also related to or classified as hydrochloride .


The molecule <smiles>C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> <smiles>C1CCC(C1)NC(=O)NC[C@@H]2[C@@H]([C@H](N2C(=O)C3CC3)CO)C4=CC=CC=C4</smiles> is 1-cyclopentyl-3-[[(2S,3S,4S)-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]urea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C([C@H](C(=O)O)N)[S]</smiles> is a cysteinyl radical derived from D-cysteine. It has a role as a fundamental metabolite. It is a D-amino acid radical and a cysteinyl radical. It derives from a D-cysteine. It is an enantiomer of a L-cysteinyl radical.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O</smiles> is a glycosylglucose formed by an alpha-(1->6)-linkage between D-galactose and D-glucose. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an elastin-laminin receptor agonist.


The molecule <smiles>[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has R configuration. It is a conjugate acid of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) . It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA  .


The molecule <smiles>C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC([C@@](N3)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC([C@@](N3)(C)C(C)C)=O</smiles> is A 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has R-configuration. It is the more active enantiomer of imazaquin. It has the role of herbicide . It is a conjugate acid of (R)-imazaquin(1-) . It is also related to or classified as 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid  .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)COC</smiles> is a diterpene alkaloid with formula C34H47NO10 that is isolated from several Aconitum species. It has a role as a plant metabolite. It is a benzoate ester, an acetate ester, a bridged compound, a diol, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol and a tertiary amino compound. It derives from a hydride of an aconitane.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O</smiles> is A N-acylsphingosine 1-phosphate in which the N-acyl group is specified as acetyl. Its functional parent is N-acetylsphingosine . It is a conjugate acid of N-acetylsphingosine 1-phosphate(2-) . It is also related to or classified as N-acylsphingosine 1-phosphate  .


The molecule <smiles>C(/C=C\C/C=C\C/C=C\CCCC([O-])=O)C(C(C/C=C\CC)O)=O</smiles> <smiles>C(/C=C\C/C=C\C/C=C\CCCC([O-])=O)C(C(C/C=C\CC)O)=O</smiles> is 14-keto-15-hydroxy-(5Z,8Z,11Z,17Z)-icosatetraenoate(1-). It is also related to or classified as hydroxy fatty acid anion , oxo fatty acid anion , icosanoid anion .


The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C.[I-]</smiles> is a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an organic iodide salt. It contains a C3-indocyanine cation.


The molecule <smiles>[H]C1(OC(OC2C(O)C(N)C(O)OC2COC3OC(C)C(NC)C(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(O)C5NC(=O)C)C(NC(=O)C)C4NC(=O)C)C3NC(=O)C)C(O)C(O)C1O)C(O)CO</smiles> <smiles>[H]C1(OC(OC2C(O)C(N)C(O)OC2COC3OC(C)C(NC)C(OC4OC(C(=O)O)C(OC5OC(CO)C(O)C(O)C5NC(=O)C)C(NC(=O)C)C4NC(=O)C)C3NC(=O)C)C(O)C(O)C1O)C(O)CO</smiles> is alpha-D-GlcNAcp-(1->4)-beta-D-(2,3-diNAc)ManAp-(1->3)-beta-L-(4NMe)FucNAcp-(1->6)-[L-alpha-D-Hepp-(1->4)]-alpha-D-GlcNp. It has the role of epitope . It has the role of bacterial metabolite . It is also related to or classified as acetamides , monocarboxylic acid , amino pentasaccharide .


The molecule <smiles>CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of tamulosin and hydrogen chloride. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It contains a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride.


The molecule <smiles>CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.[Cl-]</smiles> is an organic chloride salt having 1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium as the counterion. Used for prevention of coccidiosis in poultry and cattle. It has a role as a coccidiostat. It is a pyridinium salt and an organic chloride salt. It contains an amprolium(1+).


The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N</smiles> is a ribose monophosphate that is 4-(beta-D-ribofuranosyl)aminobenzene carrying a single monophospate substituent at position 5'. It is a ribose monophosphate, a C-glycosyl compound and a substituted aniline. It is a conjugate acid of a 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-).


The molecule <smiles>C12=C(NC(=O)N1)N=C(NC2=O)[O-]</smiles> is a urate(1-). It is a conjugate base of a 7H-purine-2,6,8-triol. It is a conjugate acid of a 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is a tautomer of a 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate, a 2,8-dihydroxy-1H-purin-6-olate and a 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate.


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


The molecule <smiles>C(=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)\CCCC([O-])=O</smiles> <smiles>C(=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)OO)\CCCC([O-])=O</smiles> is (5Z,8Z,11Z,13E,15S,17Z)-15-hydroperoxy-5,8,11,13,17-eicosapentaenoate(1-). It is also related to or classified as icosanoid anion , hydroperoxy fatty acid anion .


The molecule <smiles>C1=2C=3C(C(C1=CC(=CC2)OCC[NH+](CC)CC)=O)=CC(=CC3)OCC[NH+](CC)CC</smiles> <smiles>C1=2C=3C(C(C1=CC(=CC2)OCC[NH+](CC)CC)=O)=CC(=CC3)OCC[NH+](CC)CC</smiles> is an ammonium ion derivative resulting from the protonation of the two tertiary amino groups of tilorone. It is a conjugate acid of tilorone . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@H]([NH3+])CO</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@H](O)[C@H]([NH3+])CO</smiles> is A cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3. It is a conjugate acid of L-erythro-sphingosine . It is also related to or classified as cationic sphingoid .


The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.


The molecule <smiles>C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N</smiles> is an N-glycosylpyrrolopyrimidine that is tubercidin in which the hydrogen at position 5 of the pyrrolopyrimidine moiety has been replaced by a cyano group. It has a role as an antimetabolite, an antineoplastic agent, a bacterial metabolite and an apoptosis inducer. It is a N-glycosylpyrrolopyrimidine, a nitrile, a ribonucleoside and an antibiotic antifungal agent.


The molecule <smiles>CS(=O)(=O)OCCCCOS(=O)(=O)C</smiles> is a methanesulfonate ester that is butane-1,4-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. An alkylating antineoplastic agent, it is used for the treatment of chronic myeloid leukemia (although it has been largely replaced by newer drugs). It is also used as an insect sterilant. It has a role as an insect sterilant, an antineoplastic agent, a teratogenic agent, a carcinogenic agent and an alkylating agent. It derives from a butane-1,4-diol.


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.


The molecule <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@H]([C@@H](C[C@]1([C@H](CC)O)[H])O)O</smiles> <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@H]([C@@H](C[C@]1([C@H](CC)O)[H])O)O</smiles> is plasmodiophorol C(1-). It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .


The molecule <smiles>[H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is A 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has the role of human metabolite . It is a conjugate acid of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-) . It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(C)=O</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(C)=O</smiles> is A N-acylsphingosine that has an acetamido group at position 2. It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>COC1=CC=C(C=C1)CC(C#N)/C(=C/C2=CC=C(C=C2)OC)/C#N</smiles> is a dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and 4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a monomethoxybenzene and a dinitrile.


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


The molecule <smiles>CC(C)[C@H]1C[C@@H]([C@@]2(CO2)[C@H]3[C@@H]1[C@@H]4[C@](CC[C@@H](C(=C)C[C@H]3O4)O)(C)OC(=O)C)OC(=O)C</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C</smiles> is a C21-steroid that is pregnane substituted by an oxo group at position 20 and a hydroxy group at position 3. It is a 20-oxo steroid, a 3-hydroxy steroid and a C21-steroid. It derives from a hydride of a pregnane.


The molecule <smiles>C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=S</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Mo(=O)(=S)-molybdopterin cofactor; major species at pH 7.3. It is a conjugate base of a Mo(=O)(=S)-molybdopterin cofactor.


The molecule <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@@H](C[C@]1([C@H](CC)O2)[H])O</smiles> <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@@H](C[C@]1([C@H](CC)O2)[H])O</smiles> is plasmodiophorol B(1-). It is also related to or classified as octadecanoid anion , epoxy fatty acid anion , hydroxy fatty acid anion .


The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-40564. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O</smiles> is the aminoglycoside sulfate salt that is the sulfate salt of neomycin B; a component of neomycin sulfate. It contains a framycetin.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])O)[C@@H](CO)O)O)O</smiles> is a carbohydrate acid anion obtained by deprotonation of the carboxy group of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid anion. It is a conjugate base of a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and octadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-36:0. It derives from an octadecanoic acid.


The molecule <smiles>N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl</smiles> <smiles>N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of clofencet. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1COC(=O)C1[NH3+]</smiles> is the conjugate acid of homoserine lactone; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a homoserine lactone.


The molecule <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@H](C[C@]1([C@H](CC)O)[H])O2</smiles> <smiles>C([O-])(=O)CCCCCCC/C=C\[C@@H]1[C@@H]2[C@H](C[C@]1([C@H](CC)O)[H])O2</smiles> is plasmodiophorol A(1-). It is also related to or classified as octadecanoid anion , epoxy fatty acid anion , hydroxy fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C)C(=O)O</smiles> is a methyl-branched fatty acid that is heptadecanoic (margaric) acid bearing a methyl substituent at position 2 (the S-enantiomer). It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid. It is a conjugate acid of a (2S)-2-methylheptadecanoate.


The molecule <smiles>CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as decanoyl and oleoyl respectively. It derives from an oleic acid.


The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[Na+]</smiles> is an organic sodium salt having 2-oxo-3-[(1R)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin sodium, an anticoagulant drug and rodenticide). It contains a (R)-warfarin(1-). It is an enantiomer of a (S)-warfarin sodium.


The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3</smiles> is a member of the class of quinolines that is a mixed aminal resulting from the formal condensation oftrichloroacetaldehyde with the amide nitrogen of trans-cinnamamide and the primary amino group of 1-quinolin-8-ylthiourea. It is a selective inhibitor of cellular complexes that dephosphorylate eukaryotic translation initiation factor 2 subunit alpha (eIF2alpha). It is a member of quinolines, a member of thioureas, an aminal, an organochlorine compound and a secondary carboxamide. It derives from a trichloroacetaldehyde and a trans-cinnamamide.


The molecule <smiles>[C@@H]1([C@@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O)O</smiles> <smiles>[C@@H]1([C@@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O)O</smiles> is ectocarpin D(1-). It is also related to or classified as hydroxy fatty acid anion , icosanoid anion .


The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A tripeptide composed of one L-arginine and two L-aspartic acid units joined in sequence by peptide linkages. Its functional parent is L-arginine . Its functional parent is L-aspartic acid . It is also related to or classified as tripeptide  .


The molecule <smiles>CSCC(=O)O</smiles> is a sulfur-containing carboxylic consisting of thioglycolic acid carrying an S-methyl substituent. It has a role as a xenobiotic metabolite. It is a sulfur-containing carboxylic acid, a monocarboxylic acid and a methyl sulfide. It derives from a thioglycolic acid. It is a conjugate acid of a (methylthio)acetate.


The molecule <smiles>[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])C([H])(N([H])C(=O)C(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])C1(C(=O)N([H])C([H])(C2=C([H])C([H])=C(F)C([H])=C2[H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])[H]</smiles> <smiles>[H]N([H])C(=NC([H])([H])C([H])([H])C([H])([H])C([H])(N([H])C(=O)C(N([H])C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])C1(C(=O)N([H])C([H])(C2=C([H])C([H])=C(F)C([H])=C2[H])C3=C([H])C([H])=C(F)C([H])=C3[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])[H]</smiles> is mM-102 (HMTase Inhibitor IX) is a high-affinity peptidomimetic inhibitor of the WDR5/MLL1 protein-protein interaction. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1CC3=NC=CS3)[C@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3S)-3-phenyl-1-(3-pyridinylmethyl)-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It has a role as an antigen. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[H]C12CCC3(C)C(O)C1([H])C(C)(C)CCCC23C</smiles> <smiles>[H]C12CCC3(C)C(O)C1([H])C(C)(C)CCCC23C</smiles> is (-)-longiborneol.  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbotricyclic compound .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C(C[C@]34C)O</smiles> is an androstanoid that is testosterone substituted at C2 by a hydroxy group with undefined stereochemistry. It is an androstanoid, a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 2-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.


The molecule <smiles>C1=CC(=C(C=C1CC(=O)[O-])[N+](=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of (4-hydroxy-3-nitrophenyl)acetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetic acid. It is a conjugate acid of a (3-nitro-4-oxidophenyl)acetate.


The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)[C@@H](C3=CC=C(C=C3)O)[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of nocardicin G; major species at pH 7.3. It is a tautomer of a nocardicin G.


The molecule <smiles>[C@H]12[C@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O2</smiles> <smiles>[C@H]12[C@H](C[C@]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)([C@H](CC)O)[H])O2</smiles> is ectocarpin C(1-). It is also related to or classified as epoxy fatty acid anion , hydroxy fatty acid anion , icosanoid anion .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CC4CCOCC4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)COC)CC4CCOCC4)CO</smiles> is LSM-40566. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NCC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> <smiles>NCC(=O)N[C@@H](CC(O)=O)C(O)=O</smiles> is A dipeptide formed from glycyl and L-aspartic acid residues. It has the role of metabolite . It is a conjugate acid of Gly-Asp(1-) . It is also related to or classified as dipeptide  .


The molecule <smiles>CC(=O)OCC(C(=O)C1=CC(=C(C=C1)OC)OC)OC(=O)C</smiles> is an aromatic ketone that is propiophenone substituted by acetoxy groups at positions 1 and 2 and methoxy groups at positions 3' and 4' respectively. It is an aromatic ketone, a dimethoxybenzene and an acetate ester. It derives from a propiophenone.


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


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylethanolamine 35:3 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and linoleoyl respectively. It is a 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 35:3 zwitterion.


The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O</smiles> is the 5-phospho derivative of D-ribitol. It derives from a ribitol. It is a conjugate acid of a D-ribitol 5-phosphate(2-).


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C</smiles> is a cholestanoid that is cholest-6-ene substituted by a beta-hydroxy group at position 3 and a peroxy group between positions 5 and 8 (the 5alpha,8alpha stereoisomer). Isolated from the sea urchin Diadema setosum, it exhibits cytotoxicity against variuos cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a cholestanoid and a 3beta-sterol.


The molecule <smiles>[C@H]12[C@H](C[C@H]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)/C=C/C)O2</smiles> <smiles>[C@H]12[C@H](C[C@H]([C@@H]1/C=C\C/C=C\C/C=C\CCCC([O-])=O)/C=C/C)O2</smiles> is ectocarpin B(1-). It is also related to or classified as epoxy fatty acid anion , icosanoid anion .


The molecule <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(O)=O</smiles> is A dipeptide formed from L-tyrosine and glycine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .


The molecule <smiles>[C@@]12([C@@]3(C(=C([C@]4(CC3)C(OC(C=C4)=O)(C)C)C)C[C@](C1=C)(C(=O)[C@@](C2=O)(O)C)C)C)C(=O)OC</smiles> <smiles>[C@@]12([C@@]3(C(=C([C@]4(CC3)C(OC(C=C4)=O)(C)C)C)C[C@](C1=C)(C(=O)[C@@](C2=O)(O)C)C)C)C(=O)OC</smiles> is preaustinoid A3. It is also related to or classified as tertiary alcohol  .    It is also related to or classified as carboxylic ester  . It is also related to or classified as terpene lactone , organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>C1=C(NC=N1)CC(=O)COP(=O)([O-])[O-]</smiles> is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-40568. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)NC[C@@H](C1=CC(=C(C=C1)O)O)O</smiles> is an optically active phenylethanolamine compound having an isopropyl substituent attached to the nitrogen atom. It has a role as a sympathomimetic agent and a beta-adrenergic agonist. It is a catecholamine and a member of phenylethanolamines.


The molecule <smiles>O=C(O)CCC1(OC=2C(=CC(OC3OC(C(=O)O)C(O)C(O)C3O)=CC2CC1)C)C</smiles> <smiles>O=C(O)CCC1(OC=2C(=CC(OC3OC(C(=O)O)C(O)C(O)C3O)=CC2CC1)C)C</smiles> is delta-CEHC glucuronide. Its functional parent is delta-CEHC . It is also related to or classified as lipopolysaccharide  . It is also related to or classified as glucosiduronic acid , 1-benzopyran .


The molecule <smiles>CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C.[K+].[K+]</smiles> is an organic potassium salt, a cyanine dye, an organosulfonate salt, an organoiodine compound, a secondary carboxamide, an organic heterotricyclic compound and a member of indoles. It has a role as a fluorochrome.


The molecule <smiles>CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an N(4)-acetylcytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.


The molecule <smiles>[C@H]12[C@H](C[C@H]([C@@H]1/C=C\CCCCCCCC([O-])=O)/C=C/C)O2</smiles> <smiles>[C@H]12[C@H](C[C@H]([C@@H]1/C=C\CCCCCCCC([O-])=O)/C=C/C)O2</smiles> is ectocarpin A(1-). It is also related to or classified as octadecanoid anion , epoxy fatty acid anion .


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


The molecule <smiles>CCN1C(C(C2=C1C=CC(=C2)S(=O)(=O)O)(C)C)/C=C/C=C/C=C\\3/C(C4=C(N3CCCCCC(=O)NCCNC(=O)CO[C@H]5CC[C@]6([C@@H](C5)CC[C@@H]7[C@@H]6C[C@H]([C@]8([C@@]7(CC[C@@H]8C9=CC(=O)OC9)O)C)O)C)C=CC(=C4)S(=O)(=O)O)(C)C</smiles> is a cyanine conjugate in which digitoxigenin is connected to Cy5 via a 6-[(2-acetamidoethyl)amino]-6-oxohexyl linker. It has a role as an epitope. It is a cyanine conjugate and a monocarboxylic acid amide. It derives from a digoxigenin and a Cy5 dye.


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-40572. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)C/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a 2-methylbutylglucosinolate.


The molecule <smiles>[NH3+]CC(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+]CC(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group of Gly-Asp; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>C[C@H](C[C@H](C)O)/C=C(\\C)/C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC1=C(NC2=CC=CC=C21)Br)C(=O)N</smiles> is a depsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, a marine metabolite and an animal metabolite. It is a depsipeptide, a member of indoles and an organobromine compound.


The molecule <smiles>O=C(O)CCC1(OC=2C(=CC(OS(=O)(=O)O)=CC2CC1)C)C</smiles> <smiles>O=C(O)CCC1(OC=2C(=CC(OS(=O)(=O)O)=CC2CC1)C)C</smiles> is delta-CEHC sulfate. Its functional parent is delta-CEHC . It is also related to or classified as alkyl sulfate , fatty acid derivative .


The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O</smiles> is an aminobenzoic acid that is anthranilic acid with a nitro substituent at position 4. It has a role as a mutagen. It is an aminobenzoic acid and a nitrobenzoic acid. It derives from an anthranilic acid.


The molecule <smiles>C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O</smiles> is a carboxylic ester compound formed from condensation between retronecine and (2S,3R)-2,3-dihydroxy-2-isopropylbutanoic acid. It is a member of pyrrolizines, an azabicycloalkane and a carboxylic ester.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OCCCCCN)O[C@@H]5CO)O[C@@H]4CN=[N+]=[N-])[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OCCCCCN)O[C@@H]5CO)O[C@@H]4CN=[N+]=[N-])[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide derivative that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp6N3-(1->4)-beta-D-Glcp (CHEBI:194350), the reducing-end residue of which is linked glycosidically to a 5-aminopentyl group linker. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp6N3-(1->4)-beta-D-Glcp . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as glycoside  . It is also related to or classified as amino hexasaccharide .


The molecule <smiles>C[C@H]1C[C@@H](C)CC[C@@]12CC(NC(N2)=N)=O</smiles> <smiles>C[C@H]1C[C@@H](C)CC[C@@]12CC(NC(N2)=N)=O</smiles> is an azaspiro compound resulting from the spiro-fusion of 2-imino-1,3-diazinan-4-one at position 6 with 1,3-dimethylcyclohexane. It is a marine metabolite isolated from Vietnamese pufferfish Tetraodon biocellatus and a potential intermediate in the biosynthetic pathway leading to the synthesis of tetrodotoxin. It has the role of animal metabolite . It has the role of marine metabolite . It is also related to or classified as organic heterobicyclic compound , azaspiro compound .


The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)OC)C)O</smiles> is a dihydroxyflavanone that is (2S)-flavanone with hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a methoxy group at position 4'. It has a role as a radical scavenger and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> <smiles>CCS(=O)(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=C(C=C3)F)CO)C4=CC=CC=C4</smiles> is [(2S,3S)-6-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCOC(COC(=O)C[C@@H]\\1C(=CO[C@H](/C1=C/C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)C3=CC(=C(C=C3)O)O</smiles> is a secoiridoid glycoside isolated from Ligustrum lucidum which has been shown to exhibit antioxidant activity against hemolysis of red blood cells induced by free radicals. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a monosaccharide derivative, a member of catechols, a beta-D-glucoside, a member of pyrans, a monoterpene glycoside, a methyl ester and a secoiridoid glycoside.


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


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


The molecule <smiles>OS(=O)(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a sulfuric acid. It is a conjugate acid of a sulfate.


The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)CO)OC(C)=O)[H])C</smiles> <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)CO)OC(C)=O)[H])C</smiles> is major species at pH 7.3.  It is also related to or classified as diterpene  . It is also related to or classified as organic anion , polycyclic olefin , carbotricyclic compound .


The molecule <smiles>OC(=O)CC1=C(C=CC=C1)[N+]([O-])=O</smiles> <smiles>OC(=O)CC1=C(C=CC=C1)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the ortho- position by a nitro group. Its functional parent is nitrobenzene . Its functional parent is phenylacetic acid . It is also related to or classified as phenylacetic acids , C-nitro compound .


The molecule <smiles>CC1=NC=C(C(=C1O)CN[C@@H](CCCCNC(=O)C)C(=O)O)COP(=O)(O)O</smiles> is a N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is an organic phosphate and a N(6)-acyl-L-lysine. It derives from a pyridoxal. It is a conjugate acid of a N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-).


The molecule <smiles>N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O</smiles> <smiles>N[C@@H](CCCC[n+]1cc(CC[C@H](N)C(O)=O)c(CCC[C@H](N)C(O)=O)c(CC[C@H](N)C(O)=O)c1)C(O)=O</smiles> is desmosine. Its functional parent is L-lysine . It is also related to or classified as aromatic amino acid .


The molecule <smiles>C1C[NH+]2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75</smiles> is an indole alkaloid cation obtained by protonation of the tertiary amino group of strychnine. It is a conjugate acid of a strychnine.


The molecule <smiles>C1N(C1)CCNCCN</smiles> <smiles>C1N(C1)CCNCCN</smiles> is A primary amino compound that is ethane-1,2-diamine in which the hydrogen on one of the amino groups is replaced by a 2-(aziridin-1-yl)ethyl group. It is a angiotensin-converting enzyme 2 (ACE2) inhibitor and a potential therapeutic agent for treating SARS coronavirus infections. It has the role of EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor . It has the role of anticoronaviral agent . Its functional parent is diethylenetriamine . It is also related to or classified as aziridines , primary amino compound , secondary amino compound .


The molecule <smiles>CC(=O)OC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC(=O)C)OC3=O</smiles> is a member of the class of coumestans that is the diacetate ester derivative of coumestrol. It is a member of coumestans, a delta-lactone and an acetate ester. It derives from a coumestrol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 40:0(1-). It derives from a N-docosanoylsphinganine.


The molecule <smiles>C[C@H](CCC(C)(C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and hydroxy groups at positions 7 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.


The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)OC(C)=O)[H])C</smiles> <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=C[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)OC(C)=O)[H])C</smiles> is majoor species at pH 7.3. It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO[P@@](N[C@H](C(OCC(CC)CC)=O)C)(OC=2C=CC=CC2)=O)(C#N)C=3N4N=CN=C(C4=CC3)N</smiles> <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO[P@@](N[C@H](C(OCC(CC)CC)=O)C)(OC=2C=CC=CC2)=O)(C#N)C=3N4N=CN=C(C4=CC3)N</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alanine with the hydroxy group of 2-ethylbutan-1-ol. A broad-spectrum antiviral prodrug with potent in vitro antiviral activity against a diverse panel of RNA viruses such as Ebola virus, MERS-CoV and SARS-CoV. It is currently in Phase III clinical trials for the treatment of Covid-19 in adults. It has the role of anticoronaviral agent . It has the role of antiviral drug . It has the role of prodrug . Its functional parent is GS-441524 . It is also related to or classified as nitrile  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as phosphoramidate ester , aromatic amine , C-nucleoside , pyrrolotriazine .


The molecule <smiles>[Mg+2].[H]C1(OC([H])(C(=O)[O-])C([H])(O)C([H])(O)C1([H])O)OC2([H])C([H])(OC([H])(C(=O)[O-])C([H])(O)C2([H])O)OC3([H])CCC4(C)C5([H])C(=O)C=C6C7([H])CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4([H])C3(C)C</smiles> <smiles>[Mg+2].[H]C1(OC([H])(C(=O)[O-])C([H])(O)C([H])(O)C1([H])O)OC2([H])C([H])(OC([H])(C(=O)[O-])C([H])(O)C2([H])O)OC3([H])CCC4(C)C5([H])C(=O)C=C6C7([H])CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4([H])C3(C)C</smiles> is magnesium Isoglycyrrhizinate is the magnesium salt form of the saponin, isoglycyrrhizinate, a derivative of glycyrrhizic acid extracted from the roots of the plant Glycyrrhiza glabra, with potential anti-inflammatory, antioxidant and hepatoprotective activities. Although the exact mechanism of action remains to be fully elucidated, magnesium isoglycyrrhizinate may prevent or reduce hepatotoxicity through the scavenging of free radicals. This agent also modulates the activity of hepatic enzymes such as alanine aminotransferase (ALT), aspartate aminotransferase (AST), superoxide dismutase (SOD) and glutathione peroxidase. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O</smiles> is a monohydroxyflavone a that is flavone substituted by a hydroxy group at position 6 and a methoxy group at position 2'. It is a monomethoxyflavone and a monohydroxyflavone. It derives from a flavone.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CO)/C)/C)/C)/C)C</smiles> is a polyprenol in which all linkages of the isoprene units are cis, except for the two furthest from the hydroxy group which are trans.


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


The molecule <smiles>C1=CC2=C(C=C1Cl)N=NC3=NN=NN23</smiles> is an organic heterotricyclic compound that is tetrazolo[5,1-c][1,2,4]benzotriazine substituted at position 7 by a chloro group. An antifungal and chemosensitising agent that induces oxidative stress in yeast and filamentous fungi and enhances the cytotoxic activity of 5-fluorocytosine and azole antimycotics. It has a role as an antifungal agent. It is an organic heterotricyclic compound and an organochlorine compound.


The molecule <smiles>COC1=CC=C(C=C1)/C=C/2\\C(=O)N(C(S2(=O)=O)C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is a thiazolidinone, an aromatic ether, an olefinic compound and a sulfone.


The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=CC2=O)CO)OC(C)=O)[H])C</smiles> <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(C[C@H](C(=CC2=O)CO)OC(C)=O)[H])C</smiles> is major species at pH 7.3. It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-38:6 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-38:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C[C@@H](C(=O)O)N</smiles> is an optically active form of 2-hydroxytryptophan having L-configuration. It is a 2-hydroxytryptophan, a non-proteinogenic L-alpha-amino acid and a L-tryptophan derivative.


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


The molecule <smiles>CC(=O)N[C@@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is a conjugate base of an UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is ergosteryl oleate. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as ergosteryl ester  .


The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> <smiles>[H][C@]12C[C@@H](OC(C)=O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is A tricyclic diterpenoid with formula C22H34O4. It is produced by the bird's nest fungus Cyathus earlei. It has the role of anti-inflammatory agent . It has the role of fungal metabolite . Its functional parent is cyathatriol . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as diol  .   It is also related to or classified as acetate ester  . It is also related to or classified as polycyclic olefin , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>[H]C12CCC3([H])C4([H])CCC([H])(C(C)CCC(=O)O)C4(C)C(OS(=O)(=O)O)CC3([H])C2(C)CCC(O)C1</smiles> <smiles>[H]C12CCC3([H])C4([H])CCC([H])(C(C)CCC(=O)O)C4(C)C(OS(=O)(=O)O)CC3([H])C2(C)CCC(O)C1</smiles> is deoxycholic acid 12-sulfate. It is also related to or classified as steroid sulfate , bile acid .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN1/C(=C/C(=C/C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)/C)/SC5=C1C6=CC=CC=C6C=C5.[Br-]</smiles> is an organic bromide salt and a cyanine dye. It has a role as a fluorochrome. It contains a carbocyanin DBTC(1+).


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranoside. The stereochemistry at the anomeric position in each of the galactopyranose rings is not stated. It is a partially-defined glycan, an amino disaccharide, a member of acetamides and a galactosamine oligosaccharide.


The molecule <smiles>O=C1NC2=C(N=C3C=CC=CN32)C=4C=CC=C(O)C14</smiles> <smiles>O=C1NC2=C(N=C3C=CC=CN32)C=4C=CC=C(O)C14</smiles> is 6-Hydroxy-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-8-one. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as organic heterotetracyclic compound .


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is octatriacontanoic acid having four double bonds located at positions 23, 26, 29 and 32 (the 23Z,26Z,29Z,32Z-isomer). It is an omega-6 fatty acid and an octatriacontatetraenoic acid. It is a conjugate acid of a (23Z,26Z,29Z,32Z)-octatriacontatetraenoate.


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]</smiles> is an androstane sulfate that is 5alpha-androstan-3beta,17alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. Its functional parent is 5alpha-androstane-3beta,17alpha-diol . It is a conjugate acid of 5alpha-androstane-3beta,17alpha-diol disulfate anion . It is a conjugate acid of 5alpha-androstane-3beta,17alpha-diol disulfate(2-) . It is also related to or classified as androstane sulfate .


The molecule <smiles>C[N+](C)(C)CC(=O)CC(=O)O</smiles> is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It derives from a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine.


The molecule <smiles>O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@@H](/C=C\CCCCC)O</smiles> <smiles>O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@@H](/C=C\CCCCC)O</smiles> is (9S,10S,11R,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)S(=O)C[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a L-histidine derivative which is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a sulfoxide, a L-cysteine derivative and a L-histidine derivative. It is a tautomer of a hercynylcysteine sulfoxide zwitterion.


The molecule <smiles>C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol that is campesterol in which position 22 has been dehydrogenated to introduce a double bond. It is a phytosterol found in marine algae, mussels, crinoids, mites and plants. It has a role as an algal metabolite, a biomarker, a plant metabolite, an animal metabolite and a marine metabolite. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a campesterol.


The molecule <smiles>C1(=CC(=CC2=C1C(=CC(O2)=O)[O-])O)C</smiles> <smiles>C1(=CC(=CC2=C1C(=CC(O2)=O)[O-])O)C</smiles> is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 3 and 4 have each been glycosylated by a 2-acetamido-2-deoxy-beta-D-glucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-GlcpNAc-(1->4)-D-Galp.


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


The molecule <smiles>C[N+]1(CCCCC1)C.[Cl-]</smiles> is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical. It is a quaternary ammonium salt and a chloride salt. It contains a mepiquat.


The molecule <smiles>O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@H](/C=C\CCCCC)O</smiles> <smiles>O1[C@@H](CCCCCCCC([O-])=O)[C@@H]1[C@H](/C=C\CCCCC)O</smiles> is (9S,10S,11S,12Z)-9,10-epoxy-11-hydroxy-12-octadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as octadecanoid anion , hydroxy fatty acid anion .


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


The molecule <smiles>C1COCOC1</smiles> <smiles>C1COCOC1</smiles> is 1,3-dioxane. It is also related to or classified as dioxane  . It is also related to or classified as cyclic acetal .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-)  .


The molecule <smiles>O=C(OC1=C(C(=O)C2=CC=C(C(=C2Cl)CN3N=C(OC3=O)C)S(=O)(=O)C)C(=NN1C)C4CC4)C5=C(Cl)N(N=C5C)C</smiles> <smiles>O=C(OC1=C(C(=O)C2=CC=C(C(=C2Cl)CN3N=C(OC3=O)C)S(=O)(=O)C)C(=NN1C)C4CC4)C5=C(Cl)N(N=C5C)C</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid with the hydroxy group of 3-{2-chloro-3-[(3-cyclopropyl-5-hydroxy-1-methyl-1H-pyrazol-4-yl)carbonyl]-6-(methylsulfonyl)benzyl}-5-methyl-1,3,4-oxadiazol-2(3H)-one. It is a herbicide developed by Shandong Binnong Technology Co. Ltd. It has the role of herbicide .  It is also related to or classified as carboxylic ester  . It is also related to or classified as sulfone  . It is also related to or classified as pyrazoles , 1,3,4-oxadiazoles , cyclopropanes , aromatic ketone , monochlorobenzenes .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of (10Z)-heptadecenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a (10Z)-heptadecenoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC1=CC=C(CC1)C(=C)C</smiles> is a monoterpene that is cyclohexa-1,3-diene substituted at positions 1 and 4 by methyl and prop-1-en-2-yl groups respectively. It has a role as a plant metabolite, a human xenobiotic metabolite and a volatile oil component. It is a monoterpene and a cyclohexadiene. It derives from a p-menthane.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O)CO)O)O)O)O)O)O)O</smiles> is a pentasaccharide composed of a mannopyranose and four arabinofuranose residues in an alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is episteryl oleate. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is episterol . It is also related to or classified as episterol ester  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](CN=[N+]=[N-])O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](CN=[N+]=[N-])O[C@@H](O[C@@H]5[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino hexasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-galactosaminyl, alpha-D-galactosyl, 6-azido-beta-D-galactosyl and (at the reducing end) beta-D-glucose residues linked sequentially (1->2), (1->3), (1->3), (1->4) and (1->4). An azido-globo H analogue, it can be conjugated to the diphtheria toxoid cross-reactive material CRM197 for vaccination with C34 adjuvant in mice. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>CN(CCCOc1ccc(Cl)cc1Cl)CC#C</smiles> <smiles>CN(CCCOc1ccc(Cl)cc1Cl)CC#C</smiles> is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has the role of antidepressant . It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It is also related to or classified as dichlorobenzene  .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as aromatic ether , tertiary amino compound .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CN(C=N4)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CN(C=N4)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> <smiles>C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.


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


The molecule <smiles>C=CC1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is styrene carrying a hydroxy substituent at position 4. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It derives from a hydride of a styrene.


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion .


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)CC4=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 phenylacetic acid. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a phenylacetic acid and an acetyl-CoA. It is a conjugate acid of a phenylacetyl-CoA(4-).


The molecule <smiles>[H][C@]12C[C@@H](O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> <smiles>[H][C@]12C[C@@H](O)C(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is A tricyclic diterpenoid with formula C20H32O3. It is produced by the bird's nest fungus Cyathus earlei. It has the role of fungal metabolite . It is also related to or classified as primary allylic alcohol  . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as triol , polycyclic olefin , carbotricyclic compound , tricyclic diterpenoid .


The molecule <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO)(C#N)C=2N3N=CN=C(C3=CC2)N</smiles> <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)CO)(C#N)C=2N3N=CN=C(C3=CC2)N</smiles> is A C-nucleoside analog that is (2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of drug metabolite . It is also related to or classified as nitrile  . It is also related to or classified as aromatic amine , C-nucleoside , pyrrolotriazine .


The molecule <smiles>C1=CC(=CC=C1/C=C/CCC(CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma comosa. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.


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


The molecule <smiles>C1=NC2=C(N1)C(=O)NC(=N2)N</smiles> is a 2-aminopurine carrying a 6-oxo substituent. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine nucleobase, an oxopurine and a member of 2-aminopurines. It derives from a hydride of a 9H-purine.


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


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a cobalt corrinoid consisting of cobinamide guanosyl diphosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is a member of adenosines, a guanosine 5'-phosphate and a cobalt corrinoid. It is a conjugate acid of an adenosylcobinamide guanosyl diphosphate(1-).


The molecule <smiles>C1=CC=C(C=C1)C(=O)O</smiles> is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an antimicrobial food preservative, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a plant metabolite, a human xenobiotic metabolite, an algal metabolite and a drug allergen. It is a conjugate acid of a benzoate.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1OC)C2COC3C=C(C=C(C3C2=O)O)O)O)C</smiles> is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy substituent at position 2' and a prenyl group at position 3'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone.


The molecule <smiles>C[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-]</smiles> <smiles>C[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-]</smiles> is (R)-N-acetyl-S-methyl-L-cysteine sulfoxide(1-). It is also related to or classified as sulfoxide  . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A25. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A25.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-di-octadecenoylsn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is 11Z)-octadecenoyl. It derives from a cis-vaccenic acid.


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4O)C)O</smiles> is an androstanoid that is testosterone carrying an additional hydroxy substituent at the 11beta-position. It has a role as a bacterial xenobiotic metabolite, a human xenobiotic metabolite and a marine metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, an androstanoid, a C19-steroid and an 11beta-hydroxy steroid. It derives from a testosterone.


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


The molecule <smiles>CCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-aminopentanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a L-2-aminopentanoic acid.


The molecule <smiles>CC/C=C\\C/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O</smiles> is a prostaglandin J derivative comprising prostaglandin J3 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J3(1-).


The molecule <smiles>CSC[C@H](NC(C)=O)C(O)=O</smiles> <smiles>CSC[C@H](NC(C)=O)C(O)=O</smiles> is the S-methyl derivative of N-acetyl-L-cysteine. It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It is a conjugate acid of N-acetyl-S-methyl-L-cysteine(1-) . It is also related to or classified as S-substituted N-acetyl-L-cysteine  . It is also related to or classified as methyl sulfide  .


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


The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> is the open-chain aldehyhde form of L-arabinose. It is also related to or classified as L-arabinose  . It is also related to or classified as aldehydo-arabinose  .


The molecule <smiles>C(/C=C\\C(=O)C(=O)[O-])C(=O)[O-]</smiles> is 2-Oxohex-3-enedioate in which the C=C double bond has Z configuration; principal microspecies at pH 7.3. It is a conjugate base of a (3Z)-2-oxohex-3-enedioic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alkeny and acyl group specified at positions 1 and 2 are (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid.


The molecule <smiles>CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl</smiles> is an organic thiophosphate that is the 2,4-dichlorophenyl ester of O-ethyl S-propyl dithiophosphoric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an agrochemical and an insecticide. It is an organic thiophosphate, a dichlorobenzene and an organosulfur compound. It derives from a 2,4-dichlorophenol.


The molecule <smiles>C1=CC(=C(C=C1CC(=O)[O-])[N+](=O)[O-])[O-]</smiles> is the dianion obtained by deprotonation of the phenol and carboxy functions of (4-hydroxy-3-nitrophenyl)acetic acid. It is a monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a (4-hydroxy-3-nitrophenyl)acetate.


The molecule <smiles>CSC[C@H](NC(C)=O)C([O-])=O</smiles> <smiles>CSC[C@H](NC(C)=O)C([O-])=O</smiles> is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-methyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate  .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3CCOCC3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-).


The molecule <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is the L-enantiomer of glucopyranose. It is also related to or classified as L-glucose  . It is also related to or classified as glucopyranose  .


The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O</smiles> is a benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein. It is a member of benzoates and a phenolate anion. It is a conjugate base of a 2,7-dibromo-4-hydroxymercurifluorescein.


The molecule <smiles>C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O</smiles> is a 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol] that has (1S,1'S,2R,2'S)-configuration. It is a conjugate base of a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol.


The molecule <smiles>CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(C)(C)O)O)C)C=O)O)C=O)O</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ether, a member of benzaldehydes and a member of resorcinols.


The molecule <smiles>CCCC(=O)C(O)=O</smiles> <smiles>CCCC(=O)C(O)=O</smiles> is an oxopentanoic acid carrying an oxo group at position 2. It has the role of human metabolite . It is a conjugate acid of 2-oxopentanoate .  It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as oxopentanoic acid .


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


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of O-formylcefamandole. It is a conjugate base of an O-formylcefamandole.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide comprised of a backbone of N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue, while to the D-GlcNAc residue at the reducing end is also linked (1->3) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino octasaccharide .


The molecule <smiles>CC/C=C\\C[C@@H](C(/C=C/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoic acid.


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


The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine in which the acyl group is specified as pentadecanoyl. It has a role as a rat metabolite. It derives from a pentadecanoic acid.


The molecule <smiles>CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CC3=C(C(=C(N3)/C=C/4\\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)/C=C/6\\C(=C(C(=O)N6)C=C)C</smiles> is a (glucosyluronic acid)bilirubin. It has a role as a mouse metabolite. It is a conjugate acid of a bis(beta-glucosyluronate)bilirubin.


The molecule <smiles>C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is the organophosphate oxoanion formed by loss of 2 protons from each of the phosphate groups of 1D-myo-inositol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a myo-inositol hexakisphosphate.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO</smiles> <smiles>[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])C[C@@H](C(O)=O)[C@]1(O)C(=O)CO</smiles> is prednisolone-16alpha-carboxylic acid. It is also related to or classified as prednisolone-16-carboxylic acid  . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(4-hydroxy-3-methoxyphenyl)-3-oxopropanoic acid (vanilloylacetic acid). It is a potential intermediate in vanillate synthesis. It derives from a vanilloylacetic acid.


The molecule <smiles>C[NH+](C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of (S,S)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-tramadol. It is an enantiomer of a (R,R)-tramadol(1+).


The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CCCN(C(=O)C)[O-])C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=N)N(C2=O)C)O)O)O)C(=O)O)N)[O-]</smiles> is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrialbomycin epsilon. It is a conjugate base of a desferrialbomycin epsilon.


The molecule <smiles>OC(=O)C\C=C\C(O)=O</smiles> <smiles>OC(=O)C\C=C\C(O)=O</smiles> is the (E)-isomer of glutaconic acid. It is a conjugate acid of (E)-glutaconate(1-) . It is also related to or classified as glutaconic acid  .


The molecule <smiles>NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is N(1)-(5-phospho-D-ribosyl)glycinamide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of N(1)-(5-phospho-D-ribosyl)glycinamide(1-) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ribose monophosphate .


The molecule <smiles>CC(=CCC1=C2C(=CC=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+])C</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the primary amino group of 7-(3-methylbut-2-enyl)-L-tryptophan. Major species at pH 7.3. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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)C)O)O)O)NC(=O)C)O)O</smiles> is an amino trisaccharide consisting of alpha-L-rhamnose at the reducing end having an alpha-L-rhamnosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 2-position. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 15-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,13E)-15-HETE.


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8R,9R,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)N</smiles> is an optically active form of glutamic acid having L-configuration. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamic acid and a L-alpha-amino acid. It is a conjugate acid of a L-glutamate(1-). It is an enantiomer of a D-glutamic acid.


The molecule <smiles>C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is a conjugate base of a (R)-NADPHX.


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)c1ccc(Cl)cc1</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)c1ccc(Cl)cc1</smiles> is tetraanion of 4-chlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34</smiles> is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a female contraceptive drug.


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-37796. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O</smiles> is a triterpenoid saponin that is the disaccharide derivative of hederagenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a diol and a beta-D-glucoside. It derives from a hederagenin.


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O</smiles> is a 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside. It has a role as an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a conjugate acid of a 2',3'-cyclic CMP(1-).


The molecule <smiles>C[C@@H]1C(=CCC[C@]1(C)CC/C(=C/CC2=C(C(=CC(=O)C2=O)NCCC(C)C)O)/C)C</smiles> is a sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]but-1-en-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of monohydroxy-1,4-benzoquinones, a sesquiterpenoid and a secondary amino compound.


The molecule <smiles>CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O</smiles> <smiles>CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C([O-])=O</smiles> is A dipeptide zwitterion resulting from the transfer of a proton from the carboxy to the amino group of Ala-Val; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4</smiles> is a member of the class of bipyridines that is 2,3'-bipyridin-6'-one substituted at positions 1' and 5' by phenyl and 2-cyanophenyl groups respectively. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It is a pyridone, a nitrile and a member of bipyridines. It derives from a benzonitrile.


The molecule <smiles>CCCCCCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (3E)-tetradecenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (3E)-tetradecenoyl-CoA.


The molecule <smiles>C[N+](C)(C)C1=CC=C(C=C1)[N+]#N</smiles> is an aromatic diazonium ion consiting of a benzene core with diazonium and trimethylammonium groups para to one another. It is an aromatic diazonium ion and a quaternary ammonium ion.


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O</smiles> is trypanothione. Its functional parent is spermidine . It is also related to or classified as glutathione derivative .


The molecule <smiles>OC(=O)c1ccc(Cl)cc1</smiles> <smiles>OC(=O)c1ccc(Cl)cc1</smiles> is A monochlorobenzoic acid carrying a chloro substituent at position 4. It has the role of bacterial xenobiotic metabolite . Its functional parent is benzoic acid . It is a conjugate acid of 4-chlorobenzoate . It is also related to or classified as monochlorobenzoic acid .


The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)NC(=O)C)I.[Na+]</smiles> is the sodium salt of a benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, often as a mixture with the meglumine salt, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium. It is an organoiodine compound and an organic sodium salt. It contains an amidotrizoic acid anion.


The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C</smiles> is a member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has a role as a sterol methyltransferase inhibitor, an anticholesteremic drug, an antioxidant, a plant metabolite and a mouse metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.


The molecule <smiles>C(C[C@@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(C[C@@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is 3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4-). Its functional parent is (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CC1=[NH+]C=C(C(=C1O)C=O)CO</smiles> is a pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal. It is a conjugate acid of a pyridoxal.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)OP(=O)(O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 2-naphthol. It is a substrate for phosphatase. It has a role as a chromogenic compound. It derives from a 2-naphthol.