The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CC(C)(C)C1=NNC(=O)N(C1=O)N</smiles> is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a diketone and a member of 1,2,4-triazines.


The molecule <smiles>O(C1=C(O)C(=CC(OC)=C1O)C=C)C</smiles> <smiles>O(C1=C(O)C(=CC(OC)=C1O)C=C)C</smiles> is 4-ethenyl-2,6-dimethoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N</smiles> is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent and an antibacterial drug. It is an aminopyrimidine, a member of bromobenzenes and a member of methoxybenzenes.


The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the S-(3-oxopalmitoyl) derivative of coenzyme A. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is palmitoyl-CoA . Its functional parent is 3-oxopalmitic acid . It is a conjugate acid of 3-oxopalmitoyl-CoA(4-) . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA  .


The molecule <smiles>CC(=CCCC(=O)C)C</smiles> <smiles>CC(=CCCC(=O)C)C</smiles> is A  heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has the role of volatile oil component . It has the role of alarm pheromone . It has the role of plant metabolite . It is also related to or classified as heptenone , methyl ketone .


The molecule <smiles>CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)CC(O2)C(C)(C)O)C</smiles> is a hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a tertiary alcohol.


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)CC(=O)CCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O</smiles> is the S-(3-oxopimeloyl) derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is pimeloyl-CoA . Its functional parent is 3-oxopimelic acid . It is a conjugate acid of 3-oxopimeloyl-CoA(5-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .


The molecule <smiles>CCCCCC(=O)[O-]</smiles> is a short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has a role as a human metabolite and a plant metabolite. It is a short-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 6:0. It is a conjugate base of a hexanoic acid.


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl.[Na+]</smiles> is an organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen. It has a role as an antifouling biocide, a disinfectant and an allergen. It contains a chloro(p-tolylsulfonyl)azanide.


The molecule <smiles>C1[C@H](C=N[C@@H]1C(=O)O)O</smiles> is a 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a human metabolite. It derives from a (S)-1-pyrroline-5-carboxylic acid. It is a conjugate acid of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate. It is an enantiomer of a (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid.


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC=C(C=C2)O)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O</smiles> is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a secondary alcohol, a primary alcohol and a polyphenol.


The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.


The molecule <smiles>CC1=C(C(CCC1O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C</smiles> is a retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It is a retinoid and a secondary allylic alcohol. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-hydroxyretinoate.


The molecule <smiles>[H]C(=O)CC([O-])=O</smiles> <smiles>[H]C(=O)CC([O-])=O</smiles> is 3-oxopropanoate. It has the role of human metabolite . Its functional parent is propionate . It is also related to or classified as 3-oxo monocarboxylic acid anion  .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleotide, a pyrimidine ribonucleoside monophosphate and a ribonucleoside 5'-monophosphate. It is a conjugate base of a uridine 5'-monophosphate.


The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C</smiles> <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C</smiles> is terpentetriene.  It is also related to or classified as diterpene  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>C(CC(=O)[O-])C(=O)N</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is a conjugate base of a succinamic acid.


The molecule <smiles>CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC</smiles> <smiles>CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC</smiles> is sapphyrin PCI-2051. Its functional parent is sapphyrin PCI-2000 . It is also related to or classified as substituted sapphyrin .


The molecule <smiles>CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC</smiles> <smiles>CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC</smiles> is A tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has the role of cholinergic antagonist . It has the role of muscle relaxant . It has the role of drug allergen . It is also related to or classified as tertiary amine  .


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-decenedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-decenedioyl-CoA.


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O</smiles> is the open chain form of D-idose. It is also related to or classified as D-idose  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)[C@H](CO)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.


The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21</smiles> is A 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It has the role of antimitotic . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)N</smiles> is a phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and a substituted aniline.


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid. It has the role of mouse metabolite . Its functional parent is cyclohexane-1-carbonyl-CoA . It is also related to or classified as hydroxyacyl-CoA .


The molecule <smiles>O[C@H](COP(O)(O)=O)C(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)C(O)=O</smiles> is the D-enantiomer of 3-phosphoglyceric acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glyceric acid . It is a conjugate acid of 3-phosphonato-D-glycerate(3-) . It is also related to or classified as 3-phosphoglyceric acid  .


The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCCN</smiles> is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.


The molecule <smiles>C(=O)(N)O</smiles> is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organonitrogen compound. It is a conjugate acid of a carbamate.


The molecule <smiles>C1CNC(=O)/C(=N\\O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)Br)O)Br</smiles> is a macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.


The molecule <smiles>CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C</smiles> is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.


The molecule <smiles>[O-]C(=O)CCC(=O)CC([O-])=O</smiles> <smiles>[O-]C(=O)CCC(=O)CC([O-])=O</smiles> is A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. Its functional parent is adipate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)[O-])O)O</smiles> is a docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 7-oxoresolvin D2.


The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC</smiles> is a beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol. It is a conjugate acid of a 2-methoxyacetaminophen glucuronide(1-).


The molecule <smiles>CC(=O)OCCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O</smiles> is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has a role as an Aspergillus metabolite. It is a polyphenol, an acetate ester and a tetrahydroxyanthraquinone. It is a conjugate acid of a versiconol acetate(1-).


The molecule <smiles>COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(O)(=O)=O</smiles> <smiles>COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(O)(=O)=O</smiles> is 2-methoxy-17beta-estradiol 3-sulfate. Its functional parent is 17beta-estradiol . It is also related to or classified as steroid sulfate .


The molecule <smiles>C[C@H](CC(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC</smiles> is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone.


The molecule <smiles>[Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> <smiles>[Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> is A magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It is also related to or classified as magnesium salt .


The molecule <smiles>C(CCCCCCCCCO)CCCCCCCCC(=O)O</smiles> is an omega-hydroxy-long-chain fatty acid that is nonadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a nonadecanoic acid.


The molecule <smiles>[C@H]1(O)[C@H](O)[C@@H](O)[C@H](O1)CO</smiles> <smiles>[C@H]1(O)[C@H](O)[C@@H](O)[C@H](O1)CO</smiles> is A D-xylose that is the furanose form of xylose which has beta- configuration at the anomeric centre. It is also related to or classified as D-xylose .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)[NH3+]</smiles> is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is an organic cation and a primary ammonium ion.


The molecule <smiles>CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3C[C@]([C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)OC(=O)C)(C)O)[C@]4(CO4)[C@H]([C@H]1OC(=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, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle.


The molecule <smiles>C1C[C@@]23[C@@H](N=C(N2)N)N4C(=CC(=C4Br)Br)C(=O)N3C1</smiles> is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is a member of guanidines, an alkaloid and an organobromine compound.


The molecule <smiles>OC(=O)CC1=CCC(=O)O1</smiles> <smiles>OC(=O)CC1=CCC(=O)O1</smiles> is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has the role of bacterial metabolite . It is a conjugate acid of 5-oxo-4,5-dihydro-2-furylacetate . It is also related to or classified as 5-oxo-2-furylacetic acid .


The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC</smiles> is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is a L-valine derivative, a member of imidazoles, a carbamate ester, a N-acylpyrrolidine, an organic heterotetracyclic compound and a ring assembly.


The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is the 17beta-isomer of estradiol. It has the role of geroprotector . It has the role of estrogen . It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as estradiol  . It is also related to or classified as 17beta-hydroxy steroid  .


The molecule <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-glucuronic acid in cyclic pyranose form. It has the role of algal metabolite . It is a conjugate acid of D-glucopyranuronate . It is also related to or classified as D-glucuronic acid .


The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O</smiles> is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.


The molecule <smiles>O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O</smiles> <smiles>O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O</smiles> is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glyceric acid . It is a conjugate acid of 3-phosphonato-D-glyceroyl phosphate(4-) . It is also related to or classified as acyl monophosphate  . It is also related to or classified as 2,3-bisphosphoglyceric acid  .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>CC(C(=O)O)OCCOC</smiles> is a monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.


The molecule <smiles>OC(COP(O)(O)=O)C(O)=O</smiles> <smiles>OC(COP(O)(O)=O)C(O)=O</smiles> is A monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has the role of fundamental metabolite . It has the role of algal metabolite . Its functional parent is glyceric acid . It is a conjugate acid of 3-phosphoglycerate . It is a conjugate acid of 3-phosphoglycerate(3-) . It is a conjugate acid of 3-phosphoglycerate(2-) . It is also related to or classified as monophosphoglyceric acid , tetronic acid derivative .


The molecule <smiles>CCCCCC1=CC(=O)C=C(C1=O)OC</smiles> is a 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has a role as a hapten, a metabolite, an antimicrobial agent, an antifeedant and an allergen.


The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.


The molecule <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCC(O)C)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@@H](O)CCCCC)CCCC(O)C)CCCCC</smiles> <smiles>O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCC(O)C)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@@H](O)CCCCC)CCCC(O)C)CCCCC</smiles> is Halymecin D. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O</smiles> is A glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-xylose . It is also related to or classified as glycosylglucopyranuronic acid .


The molecule <smiles>CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC3=CC=CC=C3</smiles> is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has a role as a metabolite, an antimicrobial agent and a nematicide. It is a member of phenols, a member of formamides, a member of benzamides and a macrodiolide. It derives from a phenylacetic acid.


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)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)N)O)N</smiles> is a aminoglycoside phosphate obtained by formal condensation of the phosphate group of AMP with the 4'-hydroxy group of kanamycin A. It derives from a kanamycin A and an adenosine 5'-monophosphate.


The molecule <smiles>[O-]S([O-])(=O)=O</smiles> <smiles>[O-]S([O-])(=O)=O</smiles> is A sulfur oxoanion obtained by deprotonation of both OH groups of sulfuric acid. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as sulfur oxoanion , sulfur oxide , divalent inorganic anion , inorganic anion .


The molecule <smiles>C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C</smiles> is a member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S. It is a carbobicyclic compound, a sesquiterpene and a member of octahydronaphthalenes.


The molecule <smiles>CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxolauroic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxolauric acid and a lauroyl-CoA. It is a conjugate acid of a 3-oxolauroyl-CoA(4-).


The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is the O-diphospho derivative of terpentedienol. It is a conjugate acid of terpentedienyl diphosphate(3-) . It is also related to or classified as octahydronaphthalenes , diterpenyl phosphate .


The molecule <smiles>O(C1=CC(CC(O)=O)=CC(O)=C1O)C</smiles> <smiles>O(C1=CC(CC(O)=O)=CC(O)=C1O)C</smiles> is 2-(3,4-dihydroxy-5-methoxyphenyl)acetic acid. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O</smiles> <smiles>O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O</smiles> is 3-phosphoshikimic acid. It has the role of Escherichia coli metabolite . Its functional parent is shikimic acid . It is a conjugate acid of 3-phosphonatoshikimate(3-) . It is also related to or classified as phosphoshikimic acid .


The molecule <smiles>C(=C/Cl)\\C(=O)O</smiles> is a chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. It is a chlorocarboxylic acid and a monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 3-chloroacrylate.


The molecule <smiles>[O-]C(=O)C(=O)COP([O-])([O-])=O</smiles> <smiles>[O-]C(=O)C(=O)COP([O-])([O-])=O</smiles> is A carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is pyruvate . It is also related to or classified as carboxyalkyl phosphate oxoanion .


The molecule <smiles>C[C@@H](C1=CC=C(C=C1)N2CCCC2=O)C(=O)NC3=NNC(=C3)C4CC4</smiles> is a carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of pyrazoles, a member of cyclopropanes, a secondary carboxamide and a tertiary carboxamide.


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl</smiles> is a secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of guanidines, a member of benzamides, a secondary carboxamide, a monochloropyridine and a monomethoxybenzene.


The molecule <smiles>[O-]C(=O)C(=O)CP([O-])([O-])=O</smiles> <smiles>[O-]C(=O)C(=O)CP([O-])([O-])=O</smiles> is A triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. Its functional parent is pyruvate . Its functional parent is phosphonate(2-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC1=CC2=C(C=C1)NC=C2/C=C\\3/C4=C(C=CC(=C4)NC(=O)CCN5CCCCC5)NC3=O</smiles> is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor and an antineoplastic agent. It is a member of piperidines, a member of oxindoles, an enamide and a secondary carboxamide.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-).


The molecule <smiles>O(C=1C=C(CC(=O)C(O)=O)C=CC1)C</smiles> <smiles>O(C=1C=C(CC(=O)C(O)=O)C=CC1)C</smiles> is 3-(3-methoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O</smiles> <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O</smiles> is terpentecin.  It is also related to or classified as diterpenoid  . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as octahydronaphthalenes , carbocyclic antibiotic .


The molecule <smiles>CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O</smiles> is a ribose monophosphate and a thioribose phosphate. It has a role as a mouse metabolite. It derives from a D-ribose. It is a conjugate acid of a S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-).


The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.


The molecule <smiles>O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O</smiles> <smiles>O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O</smiles> is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>C(CC(=O)NCCCN=[N+]=[N-])CC(=O)O</smiles> is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.


The molecule <smiles>C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O</smiles> is a viscumneoside that is rhamnacine (3',7-dimethylquercetin) in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucoside and in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by formal condensatio with the pro-R carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a 3-hydroxy-3-methylglutaric acid and a rhamnacene.


The molecule <smiles>CCCC(C(O)C([O-])=O)C([O-])=O</smiles> <smiles>CCCC(C(O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as 2-hydroxy carboxylate  .


The molecule <smiles>CNC1=CC=CC=C1C(=O)O</smiles> is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has a role as a plant metabolite. It derives from an anthranilic acid. It is a conjugate acid of a N-methylanthranilate.


The molecule <smiles>COC(=O)OC</smiles> is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4℃, b.p. 90℃) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a solvent and a reagent.


The molecule <smiles>CSCC[C@H]1C(=O)NC(=O)N1</smiles> is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a L-methionine. It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin.


The molecule <smiles>COC1=C(C=C(C=C1)C[C@H]2C3=CC(=C(C=C3CC[NH2+]2)OC)O)O</smiles> is a secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of a (S)-norreticuline.


The molecule <smiles>N[C@@H](CS(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CS(O)=O)C(O)=O</smiles> is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has the role of metabotropic glutamate receptor agonist . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of 3-sulfino-L-alanine(1-) . It is also related to or classified as organosulfinic acid  . It is also related to or classified as S-substituted L-cysteine  .


The molecule <smiles>[C@@H](C([C@H](C(=O)O)O)O)(C(=O)O)O</smiles> is an arabinaric acid. It is a conjugate acid of a L-arabinarate(1-). It is an enantiomer of a D-arabinaric acid.


The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21</smiles> <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21</smiles> is A 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is estrone . It is also related to or classified as phenolic steroid  . It is also related to or classified as 17-oxo steroid  .   It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , alicyclic ketone , 3-hydroxy steroid .


The molecule <smiles>[S-][H]</smiles> <smiles>[S-][H]</smiles> is hydrosulfide. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of sulfide(2-) . It is also related to or classified as sulfur hydride .


The molecule <smiles>C(C(CO)O)C(CO)O</smiles> is a tetrol consisting of pentane with four hydroxy substituents placed at positions 1, 2, 4 and 5. It derives from a hydride of a pentane.


The molecule <smiles>CO/C=C(\\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC</smiles> is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant, an antifungal agrochemical and a quinone outside inhibitor. It is a nitrile, an aryloxypyrimidine, an enoate ester, an enol ether, a methyl ester and a methoxyacrylate strobilurin antifungal agent.


The molecule <smiles>COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> <smiles>COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has the role of metabolite . It has the role of platelet aggregation inhibitor . Its functional parent is myricetin . It is a conjugate acid of syringetin(1-) . It is also related to or classified as 3',5'-dimethoxyflavone  . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as 3'-methoxyflavones  . It is also related to or classified as dimethoxyflavone .


The molecule <smiles>[O][O-]</smiles> <smiles>[O][O-]</smiles> is superoxide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as diatomic oxygen , inorganic radical anion , oxygen radical , reactive oxygen species .


The molecule <smiles>C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a carboxylic ester, a quaternary ammonium ion, a tertiary alcohol, an azabicycloalkane and an organofluorine compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.


The molecule <smiles>O[C@@H](CS(O)(=O)=O)C(O)=O</smiles> <smiles>O[C@@H](CS(O)(=O)=O)C(O)=O</smiles> is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of (R)-3-sulfolactate . It is also related to or classified as 3-sulfolactic acid  .


The molecule <smiles>C(CS(=O)(=O)O)O</smiles> is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].


The molecule <smiles>CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br</smiles> is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has a role as a uricosuric drug. It is a member of 1-benzofurans and an aromatic ketone. It derives from a 2,6-dibromophenol.


The molecule <smiles>CC(O)CCC=C(C)C</smiles> <smiles>CC(O)CCC=C(C)C</smiles> is sulcatol. It has the role of pheromone . It is also related to or classified as secondary alcohol  .


The molecule <smiles>COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O</smiles> <smiles>COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O</smiles> is A benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has the role of metabolite . Its functional parent is demethylsulochrin . It is a conjugate acid of sulochrin(1-) .  It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  . It is also related to or classified as benzophenones .


The molecule <smiles>CC[C@@H](/C=C/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO)OO</smiles> is an octadecanoid anion that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, an octadecanoid anion, a polyunsaturated fatty acid anion and a lipid hydroperoxide. It is a conjugate base of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid.


The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16R)-deshydroxymethyl-stemmadenine(1+).


The molecule <smiles>OC(=O)C(=O)CS(O)(=O)=O</smiles> <smiles>OC(=O)C(=O)CS(O)(=O)=O</smiles> is A carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has the role of mouse metabolite . Its functional parent is pyruvic acid . It is a conjugate acid of 3-sulfonatopyruvate(2-) . It is also related to or classified as carboxyalkanesulfonic acid .


The molecule <smiles>C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the amino groups of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol.


The molecule <smiles>NC(=O)NCCC([O-])=O</smiles> <smiles>NC(=O)NCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has the role of human metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,11R)-11-hydroxydodec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#19 and a (2E,11R)-11-hydroxydodec-2-enoic acid.


The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCO)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.


The molecule <smiles>C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl</smiles> is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug, a beta-adrenergic agonist and a diagnostic agent. It is a member of imidazolines, a dichlorobenzene and a member of guanidines. It is a conjugate base of an apraclonidine(1+).


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2</smiles> is 3-oxo-5beta-cholanic acid. It is a conjugate acid of 3-oxo-5beta-cholanate . It is also related to or classified as oxo-5beta-cholanic acid .


The molecule <smiles>NC(=O)NCCC(O)=O</smiles> <smiles>NC(=O)NCCC(O)=O</smiles> is A beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has the role of metabolite . It has the role of mouse metabolite . Its functional parent is propionic acid . It is a conjugate acid of N-carbamoyl-beta-alaninate . It is also related to or classified as beta-alanine derivative .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O</smiles> is 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid. It is a conjugate acid of 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate .  It is also related to or classified as 7-oxo steroid  . It is also related to or classified as oxo-5beta-cholanic acid .


The molecule <smiles>O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the monohydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.


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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(C)C)C</smiles> <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(C)C)C</smiles> is BE-43547-A1. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of valinate. It has a role as a plant metabolite. It is a valinate and a L-alpha-amino acid anion. It is a conjugate base of a L-valine. It is an enantiomer of a D-valinate.


The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H](NC(C)=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[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> is A branched amino tetrasaccharide consisting of an N-acetyl-alpha-L-fucosaminyl-(1->3)-N-acetyl-alpha-D-galacturonosaminyl-(1->3)-N-acetyl-alpha-L-quinovosamine trisaccharide unit, the galacturonosaminyl residue of which carries also an N-acetyl-alpha-L-rhamnosaminyl residue via a (1->4) glycosidic linkage. Corresponds to the tetrasaccharide repeating unit of the capsular polysaccharide of Vibrio vulnificus BO62316. It has the role of hapten . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCC(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxyhexanoic acid.


The molecule <smiles>CCCC(C)=O</smiles> <smiles>CCCC(C)=O</smiles> is A pentanone carrying an oxo substituent at position 2. It has the role of plant metabolite . It is also related to or classified as pentanone , methyl ketone .


The molecule <smiles>COC(=O)C1CCC(O)CN1</smiles> <smiles>COC(=O)C1CCC(O)CN1</smiles> is A piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has the role of metabolite . Its functional parent is 5-hydroxypipecolic acid . It is also related to or classified as secondary alcohol  . It is also related to or classified as piperidinecarboxylate ester .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)NC(=O)NC2=O</smiles> is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is an organophosphate oxoanion and a xanthosine 5'-phosphate. It is a conjugate base of a XDP.


The molecule <smiles>C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is the conjugate base of D-fuconic acid; major species at pH 7.3. It is also related to or classified as fuconate  .


The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C/C=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C/C=C\\5/N(C6=CC=CC=C6O5)C</smiles> is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.


The molecule <smiles>CC1=CC=C(C=C1)C2=NC(=S)C3=C(N2CC4=CC=CO4)CC(OC3)(C)C</smiles> <smiles>CC1=CC=C(C=C1)C2=NC(=S)C3=C(N2CC4=CC=CO4)CC(OC3)(C)C</smiles> is 1-(2-furanylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , oxacycle .


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> <smiles>CC(C)CCCCCCCCCCCC(=O)[C@@H](N)CO</smiles> is A sphingoid that is 3-dehydrohexadecasphinganine substituted at position 15 by a methyl group. It is also related to or classified as ketone  .  It is also related to or classified as sphingoid  . It is also related to or classified as amino alcohol .


The molecule <smiles>C1CC=C(C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NC5CC6=CC=CC=C6C5</smiles> <smiles>C1CC=C(C1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NC5CC6=CC=CC=C6C5</smiles> is LSM-11961. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an N(4)-glycosyl-L-asparagine in which the glycosyl component is specified as beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc. It is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It is a tautomer of a N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn zwitterion.


The molecule <smiles>OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OC(=O)CCCCCNC(=O)CCCP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has the role of epitope . Its functional parent is hexanoic acid . It is also related to or classified as monocarboxylic acid , C-nitro compound , organic phosphonate .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-galactopyranosyl group. It is an amino disaccharide, a member of acetamides and an alpha-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine.


The molecule <smiles>COC(=O)C1CNCCC1O</smiles> <smiles>COC(=O)C1CNCCC1O</smiles> is A piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has the role of metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as piperidinecarboxylate ester .


The molecule <smiles>C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)C)C)OC1</smiles> is a spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a tetrasaccharide derivative, a spirostanyl glycoside and a cyclic ketal. It derives from a (25S)-5beta-spirostan-3beta-ol.


The molecule <smiles>CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C</smiles> is a member of the class of benzotriazines that is 1,2-dihydro-1,2,4-benzotriazine bearing a dimethylamino substitutent at position 3 and a methyl substituent at position 7 and in which the nitrogens at positions 1 and 2 are both acylated by a carboxy group of propylmalonic acid. It has a role as a uricosuric drug and a non-steroidal anti-inflammatory drug. It derives from a hydride of a 1,2,4-benzotriazine.


The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(OC)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O</smiles> is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts. It has the role of antineoplastic agent . It has the role of keratolytic drug . It has the role of tubulin modulator . It has the role of microtubule-destabilising agent . It has the role of antimitotic . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as furonaphthodioxole  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NCC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> <smiles>CC1=CC=C(C=C1)N(C(C2=CN=CC=C2)C(=O)NCC3=CC=CO3)C(=O)CN4C5=CC=CC=C5N=N4</smiles> is 2-(N-[2-(1-benzotriazolyl)-1-oxoethyl]-4-methylanilino)-N-(2-furanylmethyl)-2-(3-pyridinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@]23CCC(=N[C@@H]2C4=CSC(=N4)[C@H]([C@H](OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)N1)C(=C5)[C@H](C)O)C)NC(=O)C7=CSC(=N7)[C@@H](NC(=O)[C@H]8CSC(=N8)/C(=C/C)/NC(=O)[C@@H](NC(=O)C9=CSC3=N9)[C@@H](C)O)[C@@](C)([C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C</smiles> is a heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent. It has a role as an antibacterial drug, a metabolite, a protein synthesis inhibitor and an antineoplastic agent.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is docosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol  . It is also related to or classified as docosanol .


The molecule <smiles>Nc1c(O)cc(c2ccccc12)S(O)(=O)=O</smiles> <smiles>Nc1c(O)cc(c2ccccc12)S(O)(=O)=O</smiles> is 4-amino-3-hydroxynaphthalene-1-sulfonic acid. It has the role of mutagen . Its functional parent is 2-naphthol . It is also related to or classified as naphthalenesulfonic acid , aminonaphthalene .


The molecule <smiles>CCCCCCCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl hydrogen sulfate.


The molecule <smiles>c1ccc(cc1)C#Cc1ccccc1</smiles> <smiles>c1ccc(cc1)C#Cc1ccccc1</smiles> is an  arylacetylene that is acetylene in which the hydrogens are replaced by phenyl groups. It has the role of fluorochrome . It is also related to or classified as benzenes , arylacetylene .


The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A galactonic acid compound having D-configuration. It is a conjugate acid of D-galactonate . It is also related to or classified as galactonic acid .


The molecule <smiles>COC(=O)N1CCCC(O)C1</smiles> <smiles>COC(=O)N1CCCC(O)C1</smiles> is A piperidinecarboxylate ester that is the methyl ester of 3-hydroxypiperidine-1-carboxylic acid. It has the role of metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as carbamate ester , piperidinecarboxylate ester .


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)C1O)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is D-galactopyranose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)O1)C)C)[C@@H](C2=CC=C(C=C2)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)[C@@H](C)C(=O)N)NC(=O)[C@@H]([C@@H]([C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@@H]([C@H](C)CC(C)C)O)O)O</smiles> is a 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has a role as a metabolite, an anti-HIV-1 agent and an antifungal agent. It is a member of guanidines, a member of phenols, a cyclodepsipeptide, a lactone and an oligopeptide.


The molecule <smiles>O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> <smiles>O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as galactaric acid anion .


The molecule <smiles>CC1=CC(=C(C(=O)N1C)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl)C(F)(F)F</smiles> is an L-phenylalanine derivative that is N-(2,6-dichlorobenzoyl)-L-phenylalanine carrying an additional 1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl substituent at position 4 on the phenyl ring. It is a L-phenylalanine derivative, a N-acyl-L-amino acid, a pyridone and an organofluorine compound.


The molecule <smiles>O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1</smiles> <smiles>O.Cc1nc(Nc2ncc(s2)C(=O)Nc2c(C)cccc2Cl)cc(n1)N1CCN(CCO)CC1</smiles> is A hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C</smiles> <smiles>CN(C)c1ccc(cc1)\C=C\c1cccc[n+]1C</smiles> is A pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position. It has the role of fluorochrome . It is also related to or classified as tertiary amine  . It is also related to or classified as pyridinium ion .


The molecule <smiles>COC1=CC(=O)OC(=C1)[C@H](CC2=CC=CC=C2)N3C=C(C(=O)C=C3CC4=CC=CC=C4)C(=O)N</smiles> is a pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties. It has a role as an Aspergillus metabolite and a neuroprotective agent. It is a member of 4-pyridones, a monocarboxylic acid amide, a pyridine alkaloid, a member of 2-pyranones and an aromatic ether.


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


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O</smiles> is a glycosylsphingoid consisting of sphingosine having a beta-D-galactosyl residue attached at the 1-position. It has a role as a human metabolite. It derives from a sphing-4-enine and a sphingosine. It is a conjugate base of a psychosine(1+).


The molecule <smiles>CCOC(=O)C1=NC(=NO1)C2=CC(=C(C=C2)OC)OC</smiles> <smiles>CCOC(=O)C1=NC(=NO1)C2=CC(=C(C=C2)OC)OC</smiles> is 3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid ethyl ester. It is also related to or classified as ring assembly , oxadiazole .


The molecule <smiles>CC(C)CCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)CCCCCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  .  It is also related to or classified as fatty acid anion 17:0  . It is also related to or classified as methyl-branched fatty acid anion , saturated fatty acid anion .


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]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a tetrasaccharide comprising four mannosyl residues joined by alpha(1->2) linkages. It has a role as an epitope. It is a (1->2)-alpha-D-mannooligosaccharide and a mannotetraose.


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is A galactonate that is the conjugate base of L-galactonic acid. It has the role of human metabolite . It is also related to or classified as galactonate .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 12-PAHSA.


The molecule <smiles>Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> <smiles>Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl</smiles> is A  chlorophenol that is phenol substituted by 5 chloro groups. It has the role of human xenobiotic metabolite . Its functional parent is pentachlorobenzene . It is a conjugate acid of pentachlorophenolate . It is also related to or classified as chlorophenol , organochlorine pesticide , pentachlorobenzenes , aromatic fungicide .


The molecule <smiles>COC(=O)C1CC(O)CCN1</smiles> <smiles>COC(=O)C1CC(O)CCN1</smiles> is A piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-2-carboxylic acid. It has the role of metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as piperidinecarboxylate ester .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin A2. It is a conjugate acid of a (S)-PGA2-S-glutathione conjugate(2-).


The molecule <smiles>C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-]</smiles> is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 5-nitro-1H-indole. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.26 (tau-protein kinase) inhibitor, an antineoplastic agent, an apoptosis inducer and an anti-HIV-1 agent. It is a C-nitro compound, an organic heterotetracyclic compound and a member of caprolactams. It derives from a paullone.


The molecule <smiles>COC(=O)N1CCC(CO)C1</smiles> <smiles>COC(=O)N1CCC(CO)C1</smiles> is A carbamate ester that is the methyl ester of 3-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as carbamate ester , pyrrolidines .


The molecule <smiles>OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O</smiles> <smiles>OC[C@H]1O[C@@H](C[C@@H]1O)OP(O)(O)=O</smiles> is the alpha-anomer of 2-deoxy-D-ribofuranose 1-phosphate. It is a conjugate acid of 2-deoxy-alpha-D-ribose 1-phosphate(2-) . It is also related to or classified as 2-deoxy-D-ribofuranose 1-phosphate  .


The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O</smiles> is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>CC1=CC=C(C=C1)O</smiles> is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite.


The molecule <smiles>COC(=O)C1CCC(CO)N1</smiles> <smiles>COC(=O)C1CCC(CO)N1</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-2-carboxylic acid. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as pyrrolidines , secondary amino compound , non-proteinogenic amino acid derivative .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 13-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 13-cis-retinol.


The molecule <smiles>OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O</smiles> is A galactonolactone derived from D-galactonic acid. It has the role of human metabolite . Its functional parent is D-galactonic acid . It is also related to or classified as galactonolactone .


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)/C=C/C4=CC=C(C=C4)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-coumaroyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a (4-coumaroyl)acetyl-CoA.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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(O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A trisaccharide derivative that consists of 6-sulfated D-glucose having an alpha-L-fucosyl residue attached at position 3 and a beta-D-galactosyl residue attached at position 4. It has the role of epitope . It is also related to or classified as oligosaccharide sulfate , trisaccharide derivative .


The molecule <smiles>COC1=CC=CC=C1CNC(=O)COC(=O)C2=C(N=CC=C2)SCC(=O)NCC3=CC=CC=C3OC</smiles> <smiles>COC1=CC=CC=C1CNC(=O)COC(=O)C2=C(N=CC=C2)SCC(=O)NCC3=CC=CC=C3OC</smiles> is 2-[[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C/C=C(/C)\\CCC=C(C)C)O</smiles> is a dihydroxybenzoate that is the conjugate base of cannabinerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabinerolic acid.


The molecule <smiles>CC1C2CC(CN2C1=O)SCCN</smiles> is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively. It is a beta-lactam, an aliphatic sulfide, an azabicycloalkane and a primary amino compound.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl)C(O)=O</smiles> is A penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group. It has the role of antibacterial drug . It is a conjugate acid of dicloxacillin(1-) . It is also related to or classified as penicillin  . It is also related to or classified as dichlorobenzene  .


The molecule <smiles>COC(=O)N1CCCC1CO</smiles> <smiles>COC(=O)N1CCCC1CO</smiles> is A carbamate ester that is the methyl ester of 2-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as carbamate ester , pyrrolidines .


The molecule <smiles>CC(C)OC(=O)C1=CC2=C(N1CC(=O)N(CC3=CC=CC=C3)C4=CC=CC=C4)C=CN2C</smiles> <smiles>CC(C)OC(=O)C1=CC2=C(N1CC(=O)N(CC3=CC=CC=C3)C4=CC=CC=C4)C=CN2C</smiles> is 1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as isopropyl ester  .


The molecule <smiles>C1CC(N(C1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O</smiles> is a proline derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a member of pyrrolidines and a proline derivative.


The molecule <smiles>CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C</smiles> is a retinal which contains an additional double bond between the 3 and 4 positions of the six-membered ring, and in which all of the double bonds in the side chain have the E-configuration.


The molecule <smiles>COC(=O)C1CNC(CO)C1</smiles> <smiles>COC(=O)C1CNC(CO)C1</smiles> is the methyl ester of 5-(hydroxymethyl)pyrrolidine-3-carboxylic acid. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as methyl ester  . It is also related to or classified as pyrrolidines , secondary amino compound , beta-amino acid ester .


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(C)=C2</smiles> is pentalenene. It is also related to or classified as sesquiterpene  . It is also related to or classified as ortho-fused tricyclic hydrocarbon .


The molecule <smiles>CC(C)(C)C1=CSC(=N1)NNC(=O)C2=CC=C(C=C2)Cl</smiles> <smiles>CC(C)(C)C1=CSC(=N1)NNC(=O)C2=CC=C(C=C2)Cl</smiles> is N'-(4-tert-butyl-2-thiazolyl)-4-chlorobenzohydrazide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O</smiles> is a tetrahydroxyflavone having the hydroxy groups are located at positions 3', 4', 5 and 7 as well as an additional methyl substituent at position 3. It is a tetrahydroxyflavone and a 3'-hydroxyflavonoid.


The molecule <smiles>OC(=O)C(CC[C@H](N)C(O)=O)C(N)C(O)=O</smiles> <smiles>OC(=O)C(CC[C@H](N)C(O)=O)C(N)C(O)=O</smiles> is Tabtoxin biosynthesis intermediate 3. It is also related to or classified as L-alpha-amino acid  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is the dianion of dTDP-alpha-D-glucose arising from deprotonation of both OH groups of the diphosphate. It has a role as a human metabolite. It is a conjugate base of a dTDP-alpha-D-glucose.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprised of a chain of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues, linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) respectively an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit and an alpha-D-mannose residue, and to the beta-D-mannose residue is linked another alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> <smiles>CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecasphinganine . It is also related to or classified as sphingoid base(1+)  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a member of n-3 PUFA and by-product of alpha-linolenic acid metabolism. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA and a timnodonoyl bioconjugate. It is a conjugate acid of a (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(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 A galactonolactone that is the D-enantiomer of galactono-1,5-lactone. Its functional parent is D-galactonic acid .  It is also related to or classified as aldono-1,5-lactone  . It is also related to or classified as galactonolactone .


The molecule <smiles>C#CCCCCCCCC1=C(C1)CCCCCCC(=O)O</smiles> is a long-chain, polyunsaturated fatty acid composed of 9-octadecenoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has a role as a mitogen. It is a cyclopropenyl fatty acid, an acetylenic fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and a terminal acetylenic compound.


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> <smiles>CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 3-dehydro-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 3-dehydro-15-methylhexadecasphinganine . It is also related to or classified as 3-dehydrosphingoid base(1+)  .


The molecule <smiles>C1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)NC2=S</smiles> <smiles>C1=CC=C(C=C1)CN2C(=O)C3=C(C=CS3)NC2=S</smiles> is 3-(phenylmethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1</smiles> <smiles>c1ccc2c3nc(nc4[nH]c(nc5[nH]c(n3)c3ccccc53)c3ccccc43)c2c1</smiles> is A cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of subphthalocyaninate(2-) . It is also related to or classified as subphthalocyanines .


The molecule <smiles>COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of prunetin. It is the major microspecies at pH 7.3 It is a conjugate base of a prunetin.


The molecule <smiles>N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>N[C@H]1C(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A galactosamine phosphate that is D-galactosamine substituted at position 1 by a monophosphate group. It has the role of Escherichia coli metabolite . Its functional parent is D-galactosamine . It is a conjugate acid of D-galactosamine 6-phosphate(1-) . It is also related to or classified as galactosamine phosphate .


The molecule <smiles>C([C@H](C=O)O)OP(=O)(O)O</smiles> is a glyceraldehyde 3-phosphate. It has a role as a mouse metabolite. It derives from a D-glyceraldehyde. It is a conjugate acid of a D-glyceraldehyde 3-phosphate(2-). It is an enantiomer of a L-glyceraldehyde 3-phosphate.


The molecule <smiles>C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3O)[O-])C(=CC(=O)C4=O)O)O)O</smiles> is dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate base of a 3,8'-biflaviolin. It is a conjugate acid of a 3,8'-biflaviolin 2,7,2'-triolate.


The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopentadecanoyl-CoA.  It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


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(C4=CC(=C(C=C4)O)OC)O)O</smiles> is tetraanion of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA.


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A cyclitol phosphate that is 5a-carba-beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. Its functional parent is beta-D-mannosyl C32-phosphomycoketide . It is also related to or classified as cyclitol phosphate .


The molecule <smiles>C(CC(=O)[O-])C(=O)[O-].[Na+].[Na+]</smiles> is a sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract. It contains a succinate(2-).


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A glycosylglucose derivative that consists of 6-sulfated beta-D-glucose with a beta-D-galactosyl residue attached at position 4. It has the role of epitope . It is also related to or classified as oligosaccharide sulfate , glycosylglucose derivative .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)COC(=O)C)O)NC(=O)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the Rha(I) residue and by addition of acetyl groups to 60% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (60% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 2a and shows the most common repeating unit. It has a role as an antigen.


The molecule <smiles>C1C(C(=C(C(C1)=O)C)/C=C/C(=C\C=C\C(=C/C([O-])=O)\C)/C)(C)C</smiles> <smiles>C1C(C(=C(C(C1)=O)C)/C=C/C(=C\C=C\C(=C/C([O-])=O)\C)/C)(C)C</smiles> is A retinoid anion that is the conjugate base of 13-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N</smiles> is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has a role as an antimicrobial agent, an antibacterial drug and a nephrotoxin. It is an alpha-D-glucoside, an aminoglycoside, a carboxamide and an amino cyclitol glycoside. It derives from a kanamycin A. It is a conjugate base of an amikacin(4+).


The molecule <smiles>C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4[N-]N=NN4</smiles> <smiles>C1=CC(CN2C(=NC(=C2CO)Cl)CCCC)=CC=C1C3=CC=CC=C3C=4[N-]N=NN4</smiles> is an organic anion that is the conjugate base of losartan, obtained from the deprotonation of the tetrazole NH group. Major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>[H][C@@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O</smiles> <smiles>[H][C@@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(O)=O)[C@@H]8CCC(O)=O)[Co--]57N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(O)=O)C(C)(C)[C@@H]4CCC(O)=O</smiles> is A cobalt corrinoid obtained via amidation of the carboxy group at position c of cob(II)yrinic acid. Its functional parent is cob(II)yrinic acid . It is a conjugate acid of cob(II)yrinate c monoamide(5-) . It is also related to or classified as cobalt corrinoid .


The molecule <smiles>CC(C)(C)OC(=O)NN=CC1=CC=C(C=C1)OC(=O)C2=CC=CO2</smiles> <smiles>CC(C)(C)OC(=O)NN=CC1=CC=C(C=C1)OC(=O)C2=CC=CO2</smiles> is 2-furancarboxylic acid [4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(=O)/C=C/C=C\\CCCC(=O)[O-]</smiles> is an oxo-ETE anion that is the conjugate base of 9-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-oxo-ETE.


The molecule <smiles>C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-]</smiles> is an organic disulfide that results from the formal oxidative dimerisation of 2-nitro-5-thiobenzoic acid. An indicator used to quantify the number or concentration of thiol groups. It has a role as an indicator. It is a nitrobenzoic acid and an organic disulfide.


The molecule <smiles>COC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)Cl</smiles> <smiles>COC(=O)C1=CC=CC=C1NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)Cl</smiles> is 2-[[[5-(3-chlorophenyl)-2-furanyl]-oxomethyl]amino]benzoic acid methyl ester. It is also related to or classified as furans , aromatic amide .


The molecule <smiles>CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-isovalerylcarnitine that is the 3-methylbutanoyl (isovaleryl) derivative of L-carnitine. It has the role of bone density conservation agent . It is also related to or classified as methyl-branched fatty acyl-L-carnitine  . It is also related to or classified as O-isovalerylcarnitine  .


The molecule <smiles>[H]C(=O)CCCCCCCCCCCCCC</smiles> <smiles>[H]C(=O)CCCCCCCCCCCCCC</smiles> is A long-chain fatty aldehyde that is pentadecane carrying an oxo substituent at position 1. It is a component of essential oils from plants like Solanum erianthum and Cassia siamea. It has the role of volatile oil component . It has the role of antimicrobial agent . It has the role of plant metabolite . It is also related to or classified as long-chain fatty aldehyde  . It is also related to or classified as 2,3-saturated fatty aldehyde  .


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-phenylhexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>NNc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>NNc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of phenylhydrazines that is  phenylhydrazine substituted at the 4-position by a nitro group. It has the role of mutagen . Its functional parent is phenylhydrazine . It is also related to or classified as phenylhydrazines , C-nitro compound .


The molecule <smiles>CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)C3=CN=CC=C3</smiles> is a carbohydrate acid derivative anion that is the conjugate base of trans-3-hydroxycotinine beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a trans-3-hydroxycotinine beta-D-glucuronide.


The molecule <smiles>COc1ccc(CC(O)=O)cc1O</smiles> <smiles>COc1ccc(CC(O)=O)cc1O</smiles> is A member of the class of phenylacetic acids that is the 4-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It has the role of metabolite . Its functional parent is (3,4-dihydroxyphenyl)acetic acid .  It is also related to or classified as phenols  . It is also related to or classified as phenylacetic acids , aromatic ether .


The molecule <smiles>C1[NH2+][C@@](CC1)(C2=CN=CC=C2)[H]</smiles> <smiles>C1[NH2+][C@@](CC1)(C2=CN=CC=C2)[H]</smiles> is (S)-nornicotine(1+). It is a conjugate acid of (S)-nornicotine . It is also related to or classified as nornicotinium  .


The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/C(C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has a role as a rat metabolite and a human xenobiotic metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a hepoxilin A3(1-).


The molecule <smiles>CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](OC[C@H](N)C(O)=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen. It is also related to or classified as O-glycosyl-L-serine  . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC1=NC2=C(CCCC2)C=C1C(=O)C=CC3=CC=C(C=C3)Br</smiles> <smiles>CC1=NC2=C(CCCC2)C=C1C(=O)C=CC3=CC=C(C=C3)Br</smiles> is 3-(4-bromophenyl)-1-(2-methyl-5,6,7,8-tetrahydroquinolin-3-yl)-2-propen-1-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C(O)=O</smiles> <smiles>[H][C@@]12COC(=O)[C@]3(CO3)[C@@]11C=C(C)[C@@H](C)[C@@]1([H])C=C2C(O)=O</smiles> is A sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has the role of antimicrobial agent . It has the role of EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor . It has the role of bacterial metabolite . It is a conjugate acid of pentalenolactone(1-) . It is also related to or classified as spiro-epoxide , organic heterotricyclic compound , sesquiterpene lactone , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>Brc1cccnc1</smiles> <smiles>Brc1cccnc1</smiles> is A monobromopyridine in which the bromo substituent is located at position 3. It is also related to or classified as monobromopyridine .


The molecule <smiles>C1=CC=C(C=C1)CC(=S)N[O-]</smiles> is conjugate base of phenylthioacetohydroximic acid arising from deprotonation of the acidic SH group; major species at pH 7.3. It is a conjugate base of a phenylthioacetohydroximic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H](NC(C)=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[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H](NC(C)=O)[C@H](O)[C@H]1O</smiles> is A branched amino tetrasaccharide consisting of an N-acetyl-alpha-L-quinovosaminyl-(1->3)-N-acetyl-alpha-D-galacturonosaminyl-(1->3)-N-acetyl-alpha-L-quinovosamine trisaccharide unit, the galacturonosaminyl residue of which carries a further N-acetyl-alpha-L-quinovosaminyl residue via a (1->4) glycosidic linkage. Corresponds to the tetrasaccharide repeating unit of the capsular polysaccharide of Vibrio vulnificus MO6-24. It has the role of hapten . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=C(C=C2)CN3C4=C(C=CC=C4NC3=O)C(=O)O)C5=NNN=N5</smiles> is a benzimidazolecarboxylic acid that is candesartan in which the ethoxy group has been replaced by a hydroxy group. It is the inactive metabolite of the anti-hypertensive drug, candesartan. It has a role as a drug metabolite, a human urinary metabolite and a human blood serum metabolite. It is a benzimidazolecarboxylic acid and a biphenylyltetrazole.