The molecule <smiles>CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O</smiles> is a member of the class of thiazolidines that is (4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid which is substituted at position 2 by a (4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl group. A siderophore that is produced by Pseudomonas aeruginosa (via condensation of salicylic acid and two molecules of cysteine) as a mixture of two easily interconvertible diastereoisomers, pyochelin I (major) and pyochelin II (minor). The enantiomeric compounds, enant-pyochelin, are produced by Pseudomonas fluorescens. It has a role as a siderophore and a metabolite. It is a member of phenols, a monocarboxylic acid and a member of thiazolidines.


The molecule <smiles>[H]O[Cr](=O)(=O)O[H]</smiles> <smiles>[H]O[Cr](=O)(=O)O[H]</smiles> is chromic acid. It has the role of oxidising agent . It is a conjugate acid of hydrogenchromate . It is also related to or classified as chromium oxoacid .


The molecule <smiles>C1CC1(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a 1-aminocyclopropanecarboxylate. It is a tautomer of a 1-aminocyclopropanecarboxylic acid.


The molecule <smiles>[H]C(CC)=C([H])CCOC(=O)CC(C)C</smiles> <smiles>[H]C(CC)=C([H])CCOC(=O)CC(C)C</smiles> is A fatty acid ester resulting from the formal condensation of the carboxy group of isovaleric acid with the hydroxy group of hex-3-en-1-ol. It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is hex-3-en-1-ol . Its functional parent is isovaleric acid . It is also related to or classified as fatty acid ester  . It is also related to or classified as olefinic compound .


The molecule <smiles>CNC(=S)S</smiles> is a member of the class of dithiocarbamic acids that is dithiocarbamic acid in which a hydrogen attached to the amino group has been replaced by a methyl group. It is used (most widely as the corresponding sodium salt, metam-sodium) as an agricultural pesticide, mainly as a broad spectrum soil fumigant for the control of weeds, nematodes, soil-borne insects and fungi. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamic acids. It is a conjugate acid of a metam(1-).


The molecule <smiles>OC1=C(C=C(C(O)=C1)OS(O)(=O)=O)C(=O)C</smiles> <smiles>OC1=C(C=C(C(O)=C1)OS(O)(=O)=O)C(=O)C</smiles> is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has the role of xenobiotic metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of rat metabolite .  It is also related to or classified as phenols  . It is also related to or classified as acetophenones , aryl sulfate .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> is N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CN(C)C(=O)C1=NC(=NC=C1)N1CC2=CN(CC3=CC=C(F)C=C3F)N=C2C1</smiles> <smiles>CN(C)C(=O)C1=NC(=NC=C1)N1CC2=CN(CC3=CC=C(F)C=C3F)N=C2C1</smiles> is A member of the class of pyrrolopyrazoles that is 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole substituted by 2,4-difluorobenzyl and 4-(dimethylcarbamoyl)pyrimidin-2-yl groups at positions 2 and 5, respectively. It targets the AMPA receptor GluA2 subunit and exhibits potent effects in restoring neurological function and myelination in  mouse models for multiple sclerosis. It has the role of AMPA receptor antagonist . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as difluorobenzene  . It is also related to or classified as pyrrolopyrazole , pyrimidinecarboxamide .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O</smiles> is deamido-NAD(+). It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of deamido-NAD zwitterion . It is also related to or classified as nicotinic acid dinucleotide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-glucose.


The molecule <smiles>Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O</smiles> <smiles>Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O</smiles> is A nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has the role of antifungal agrochemical . It is also related to or classified as dichlorobenzene  . It is also related to or classified as nitroaniline , aromatic fungicide .


The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is the product of desulfonating 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid. It is a conjugate acid of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonate . It is also related to or classified as gulonic acid derivative .


The molecule <smiles>[NH3+]CC(=O)NCC([O-])=O</smiles> <smiles>[NH3+]CC(=O)NCC([O-])=O</smiles> is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has the role of human metabolite . It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CC[C@H]1[C@H](COC1=O)Cc1cncn1C</smiles> <smiles>CC[C@H]1[C@H](COC1=O)Cc1cncn1C</smiles> is the (+)-enantiomer of pilocarpine. It has the role of antiglaucoma drug . It is also related to or classified as pilocarpine .


The molecule <smiles>OC(=O)COc1ccccc1</smiles> <smiles>OC(=O)COc1ccccc1</smiles> is A monocarboxylic acid that is the O-phenyl derivative of glycolic acid. A metabolite of 2-phenoxyethanol, it is used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes. It has the role of plant growth retardant . It has the role of allergen . It has the role of Aspergillus metabolite . It has the role of human xenobiotic metabolite . Its functional parent is glycolic acid . It is a conjugate acid of phenoxyacetate . It is also related to or classified as monocarboxylic acid , aromatic ether .


The molecule <smiles>C1CC2=C3CCC(=N3)C=C4C=CC(=CC5=NC(=CC6=CC1=C2N6)C=C5)N4</smiles> is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines.


The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21</smiles> <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21</smiles> is A berberine alkaloid obtained by formal addition of two molecules of hydrogen to the pyridine ring of palmatine. It has the role of non-narcotic analgesic . It has the role of adrenergic agent . It has the role of dopaminergic antagonist . Its functional parent is palmatine . It is also related to or classified as an (S)-7,8,13,14-tetrahydroprotoberberine  . It is also related to or classified as berberine alkaloid , organic heterotetracyclic compound .


The molecule <smiles>OC(=O)C(\O)=C/C(=C\C=O)C(O)=O</smiles> <smiles>OC(=O)C(\O)=C/C(=C\C=O)C(O)=O</smiles> is A carboxy-2-hydroxymuconate semialdehyde having the carboxy group at the 4-position and the aldehyde functijon at the 6-position. It is a conjugate acid of 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde(2-) . It is also related to or classified as carboxy-2-hydroxymuconate semialdehyde .


The molecule <smiles>Oc1cc(Cl)c(O)c(Cl)c1</smiles> <smiles>Oc1cc(Cl)c(O)c(Cl)c1</smiles> is A dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 6. It is a conjugate acid of 2,6-dichloro-4-hydroxyphenolate . It is also related to or classified as dichlorohydroquinone .


The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[NH4+].[NH4+]</smiles> is a citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a buffer. It is an ammonium salt and a citrate salt.


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


The molecule <smiles>OC(=O)\C=C(/C=C(/O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)\C=C(/C=C(/O)C(O)=O)C(O)=O</smiles> is 4-carboxy-2-hydroxy-cis,cis-muconic acid. It is a conjugate acid of 4-carboxy-2-hydroxy-cis,cis-muconate(3-) . It is also related to or classified as 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid  .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is A 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has the role of androgen . 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 17-oxo steroid  . It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as androstanoid .


The molecule <smiles>C=1(C(=C(C=C(C1Cl)O)Cl)O)Cl</smiles> <smiles>C=1(C(=C(C=C(C1Cl)O)Cl)O)Cl</smiles> is A member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of 2,3,6-trichloro-4-hydroxyphenolate . It is also related to or classified as chlorohydroquinones .


The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)C(=O)[O-])I)I)O</smiles> is conjugate base of 3,5,3'-triiodothyropyruvic acid. It is an organoiodine compound and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3,5,3'-triiodothyropyruvic acid.


The molecule <smiles>Brc1cccc(Br)c1</smiles> <smiles>Brc1cccc(Br)c1</smiles> is A dibromobenzene carrying bromo groups at positions 1 and 3. It is also related to or classified as dibromobenzene  .


The molecule <smiles>C(=O)([C@@H](NC(=O)CN)C)N[C@H](C(=O)O)C</smiles> <smiles>C(=O)([C@@H](NC(=O)CN)C)N[C@H](C(=O)O)C</smiles> is A tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. Its functional parent is glycine . Its functional parent is L-alanine . It is also related to or classified as tripeptide  .


The molecule <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> is conjugate base of leachianone G arising from deprotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[O-]C(=O)[C@@H]1CCCN1</smiles> <smiles>[O-]C(=O)[C@@H]1CCCN1</smiles> is an optically active form of prolinate having L-configuration. It has the role of human metabolite . It is also related to or classified as prolinate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>CC12CCCCC1C(=O)OC2=O</smiles> <smiles>CC12CCCCC1C(=O)OC2=O</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of methylhexahydrophthalic acid. It has the role of allergen . It has the role of curing agent . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .


The molecule <smiles>C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> <smiles>C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is an ammonium ion that results in the protonation of the nitrogen atom of pizotifen. It is a conjugate acid of pizotifen .  It is also related to or classified as benzocycloheptathiophene  . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[H][C@@]1(CO)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> <smiles>[H][C@@]1(CO)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> is A diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, two hydroxy, one hydroxymethyl and two methyl substituents. It has the role of bacterial metabolite . It has the role of EC 3.1.1.5 (lysophospholipase) inhibitor . It is also related to or classified as primary alcohol  . It is also related to or classified as diterpenoid  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA.


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is trianion of UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>NC(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>NC(=O)Cc1c[nH]c2ccccc12</smiles> is A member of the class of indoles that is  acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite . Its functional parent is acetamide .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as N-acylammonia  . It is also related to or classified as indoles .


The molecule <smiles>[NH3+]C(CCS)C([O-])=O</smiles> <smiles>[NH3+]C(CCS)C([O-])=O</smiles> is an amino acid zwitterion of homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CC1=CC2=C(C=C1CSC(=[N+](C)C)N(C)C)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C(=C6)CSC(=[N+](C)C)N(C)C)C</smiles> is an iminium ion that is the cationic component of alcian yellow. It has a role as a histological dye and a fluorochrome. It is an iminium ion and a member of benzothiazoles.


The molecule <smiles>[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12</smiles> <smiles>[H][C@@]1(C[C@]2([H])C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12</smiles> is isoipecoside in which the acetyl group attaced to the nitrogen is replaced by hydrogen. It is also related to or classified as beta-D-glucoside  .   It is also related to or classified as methyl ester  . It is also related to or classified as isoquinoline alkaloid , isoquinolines .


The molecule <smiles>COC(=O)C1(CO)[C@H]2C[C@H](NC\C2=C\C)[C@@]23Nc4ccccc4[C@@]12CCO3</smiles> <smiles>COC(=O)C1(CO)[C@H]2C[C@H](NC\C2=C\C)[C@@]23Nc4ccccc4[C@@]12CCO3</smiles> is Aspidodasycarpine. It is also related to or classified as methyl ester  . It is also related to or classified as carbazoles .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)O)C</smiles> is a penicillanic acid having a (6R)-formamido substituent. It derives from a 6-aminopenicillanic acid. It is a conjugate acid of a 6-formamidopenicillanate.


The molecule <smiles>C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)O</smiles> <smiles>C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)O</smiles> is A tripeptide composed of L-lysine, L-glutamic acid and L-threonine joined in sequence by peptide linkages. Its functional parent is L-glutamic acid . Its functional parent is L-threonine . Its functional parent is L-lysine . It is also related to or classified as tripeptide  .


The molecule <smiles>NCC(O)CC([O-])=O</smiles> <smiles>NCC(O)CC([O-])=O</smiles> is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. Its functional parent is butyrate . It is also related to or classified as hydroxy monocarboxylic acid anion , gamma-amino acid anion .


The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the conjugate base of 6-O-[5-hydroxy-3-(2-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-L-gulonic acid. It is also related to or classified as gulonates .


The molecule <smiles>[NH3+]CC(O)CC([O-])=O</smiles> <smiles>[NH3+]CC(O)CC([O-])=O</smiles> is zwitterionic form of gamma-amino-beta-hydroxybutyric acid having an anionic carboxy group and a protonated amino group. It is a conjugate acid of 4-amino-3-hydroxybutanoate . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2CO)=O)CCCCC)CC(=O)CCCC</smiles> <smiles>O=C1OC(=O)C(=C1[C@@H](CC=2C(=O)OC(C2CO)=O)CCCCC)CC(=O)CCCC</smiles> is 3-[(2R)-2-[2,5-dioxo-4-(2-oxohexyl)uran-3-yl]heptyl]-4-(hydroxymethyl)uran-2,5-dione. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>N[C@@H]([C@H](O)CCl)C(O)=O</smiles> <smiles>N[C@@H]([C@H](O)CCl)C(O)=O</smiles> is A chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is also related to or classified as chloroamino acid , non-proteinogenic L-alpha-amino acid , L-threonine derivative .


The molecule <smiles>COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3</smiles> <smiles>COC(=O)[C@@H]1C[C@]23CCCN4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3</smiles> is Aspidofractine. It is also related to or classified as methyl ester  . It is also related to or classified as indole alkaloid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is a conjugate base of a lactose 6'-phosphate.


The molecule <smiles>CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is cytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It has the role of metabolite . It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , cytidines .


The molecule <smiles>N(C([C@H](CS)NC([C@H](CCC(=O)N)N)=O)=O)[C@H](C(=O)O)CS</smiles> <smiles>N(C([C@H](CS)NC([C@H](CCC(=O)N)N)=O)=O)[C@H](C(=O)O)CS</smiles> is A tripeptide composed of one L-glutamine and two L-cysteine units joined by peptide linkages. Its functional parent is L-cysteine . Its functional parent is L-glutamine . It is also related to or classified as tripeptide  .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> is N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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


The molecule <smiles>O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(OC)C=CC4)OC)C(=O)CC</smiles> <smiles>O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(OC)C=CC4)OC)C(=O)CC</smiles> is Mutaxanthene B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12</smiles> <smiles>[H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2cc(O)c(O)cc12</smiles> is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as methyl ester  . It is also related to or classified as isoquinoline alkaloid .


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O</smiles> is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide.


The molecule <smiles>OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> <smiles>OC(CC(O)=O)C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is A malate salt resulting from the reaction of equimolar amounts of pizotifen and malic acid. A sedating antihistamine with strong serotonin antagonist and weak antimuscarinic activity, it is used for the treatment of migraine and the prevention of headache attacks during cluster periods. It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It is also related to or classified as malate salt .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)C([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]2CC[C@]34C[C@]33CC[C@]5(C)C([C@@H](O)C[C@@]5(C)[C@@H]3C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)[C@@]2(C)CC[C@H](O2)C(C)(C)O)[C@H](O)[C@H](O)[C@H]1O</smiles> is Astrasieversianin XVI.  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is a trianion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>OC(=O)CNc1ccc(O)cc1</smiles> <smiles>OC(=O)CNc1ccc(O)cc1</smiles> is A phenol that is the N-(4-hydroxyphenyl) derivative of glycine. Synthesised by reaction of p-aminophenol with chloracetic acid, it is used as a photographic developing agent. It has the role of allergen .  It is also related to or classified as phenols  . It is also related to or classified as glycine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is A 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of deacetylcephalosporin C(1-) . It is also related to or classified as 3-hydroxymethylcephalosporin .


The molecule <smiles>OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O</smiles> <smiles>OC(=O)CN(CC(O)=O)Cc1cc2c(Oc3cc(O)c(CN(CC(O)=O)CC(O)=O)cc3C22OC(=O)c3ccccc23)cc1O</smiles> is calcein. It has the role of fluorochrome . Its functional parent is fluoran . It is also related to or classified as xanthene dye .


The molecule <smiles>C1=CC=C(C=C1)Br</smiles> is the simplest member of the class of bromobenzenes, that is benzene in which a single hydrogen has been substituted by a bromine. A liquid at room temperature (m.p. -30℃; b.p.760 156℃), it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis. It has a role as a non-polar solvent, a hepatotoxic agent and a mouse metabolite. It is a member of bromobenzenes, a bromoarene and a volatile organic compound.


The molecule <smiles>OC(=O)\C=C(\C=C(/O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)\C=C(\C=C(/O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is buta-1,3-diene-1,2,4-tricarboxylic acid substituted by a hydroxy group at position 4. It is a conjugate acid of 4-carboxylato-2-hydroxyhexa-2,4-dienedioate(3-) .   It is also related to or classified as enol  . It is also related to or classified as hydroxy carboxylic acid , tricarboxylic acid .


The molecule <smiles>OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>OS(=O)(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has the role of human metabolite . Its functional parent is 4-nitrophenol . It is a conjugate acid of 4-nitrophenyl sulfate . It is also related to or classified as C-nitro compound , aryl sulfate .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCO</smiles> is a long chain fatty alcohol that is octadecanol containing a double bond located at position 9 (the Z-geoisomer). It has a role as a nonionic surfactant and a metabolite. It is a long-chain primary fatty alcohol and a fatty alcohol 18:1.


The molecule <smiles>Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12</smiles> <smiles>Oc1c(OC(OC(C=O)C([O-])=O)C=O)ccc2occ(-c3ccccc3OS([O-])(=O)=O)c(=O)c12</smiles> is A compound comprising a 2-(5-hydroxy-4-oxo-4H-chromen-3-yl)phenyl sulfate core with a 9-1-(1-carboxy-2-oxoethoxy)-2-oxoethanolate substituent; a product of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid oxidation. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>NC(=O)C[C@H]([NH3+])C(O)=O</smiles> <smiles>NC(=O)C[C@H]([NH3+])C(O)=O</smiles> is L-asparaginium. It is a conjugate acid of L-asparagine . It is also related to or classified as asparaginium  .


The molecule <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> <smiles>CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> is A tetrahydroxyflavanone having the hydroxy groups at the 2'-, 4'-, 5- and 7-positions and a prenyl group at 8-position. Its functional parent is (S)-naringenin . It is a conjugate acid of leachianone G(1-) . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as tetrahydroxyflavanone .


The molecule <smiles>CC1(C2=CC=CC=C2NC1=O)O</smiles> is a methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. It is a methylindole, a member of oxindoles and a member of hydroxyindoles.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@](C)(O)CC[C@]4([H])[C@@]3([H])CC[C@]12C)C(=O)CN1C=C(C=N1)C#N</smiles> is A 3-hydroxy steroid that is 5beta-19-norpregnane substituted by hydroxy, methyl, oxo, and 4-cyano-1H-pyrazol-1-yl groups at positions 3, 3, 20 and 21, respectively. It is a positive allosteric modulator of GABAA receptor developed by Sage Therapeutics and Biogen for the treatment of postpartum depression in adults. It has the role of antidepressant . It has the role of anticonvulsant . It has the role of GABA modulator . It is also related to or classified as nitrile  . It is also related to or classified as pyrazoles , 3-hydroxy steroid , 20-oxo steroid .


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


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).


The molecule <smiles>[H][C@]1(NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C/[C@@H](C)C\C=C\[C@@]2([H])[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2</smiles> <smiles>[H][C@]1(NC(=O)[C@@]23C(=O)\C=C\C(=O)[C@H](O)\C(C)=C/[C@@H](C)C\C=C\[C@@]2([H])[C@@H]2O[C@]2(C)[C@@H](C)[C@@]13[H])[C@H](C)C1=CNC2=C1C=CC=C2</smiles> is an alkaloid isolated from Discosia rubi that is chaetoglobosin A with a methyl substituent on C-10. It has the role of antifungal agent . Its functional parent is chaetoglobosin A . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as epoxide  . It is also related to or classified as macrocycle  . It is also related to or classified as indoles , cytochalasan alkaloid .


The molecule <smiles>F[Cr--](F)(F)(F)(F)=O</smiles> <smiles>F[Cr--](F)(F)(F)(F)=O</smiles> is pentafluoro(oxo)chromate(2-). It is also related to or classified as chromium coordination entity , fluorooxometallate anion .


The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is pentacosanoic acid . Its functional parent is 14-methylhexadecasphingosine . It is also related to or classified as sphingomyelin 42:1  .


The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]</smiles> <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]</smiles> is deacetoxyvindoline. Its functional parent is vindoline . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as vinca alkaloid , organic heteropentacyclic compound .


The molecule <smiles>C(C(=O)O)(Cl)Cl</smiles> is an organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. It has a role as an astringent and a marine metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a dichloroacetate.


The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CCN3CCCCC3)C)[C@@H](C)CO</smiles> <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CCN3CCCCC3)C)[C@@H](C)CO</smiles> is LSM-31117. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O</smiles> <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O</smiles> is A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions. It is also related to or classified as benzodioxoles , 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone .


The molecule <smiles>COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl</smiles> is a member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has a role as a mutagen. It is a member of aminoacridines, a secondary amino compound, an organochlorine compound and an aromatic ether. It is a conjugate base of an acridine half-mustard(2+).


The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is deacetoxycephalosporin C. Its functional parent is cephalosporin C . It is a conjugate acid of deacetoxycephalosporin C(1-) . It is also related to or classified as cephalosporin  .


The molecule <smiles>C(CC(=O)N)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a glutaramate. It is a conjugate base of a 2-oxoglutaramic acid.


The molecule <smiles>OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> <smiles>OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is A maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . It is also related to or classified as maleate salt .


The molecule <smiles>O1C2(C=3C(C1=O)=CC(N)=C(N)C3)C4=C(OC5=C2C=CC(O)=C5)C=C(O)C=C4</smiles> <smiles>O1C2(C=3C(C1=O)=CC(N)=C(N)C3)C4=C(OC5=C2C=CC(O)=C5)C=C(O)C=C4</smiles> is 4,5-Diaminofluorescein. Its functional parent is dibenzopyran . It is also related to or classified as organic molecular entity .


The molecule <smiles>Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(=O)O.C(C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)CN=C(N)N</smiles> is the acetate salt of L-arginyl-L-glutamic acid. It is an organic molecular entity and an acetate salt. It contains a L-arginyl-L-glutamic acid.


The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as iduronate .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is daphnin. Its functional parent is 7,8-dihydroxycoumarin . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dATP. It is a conjugate acid of a dATP(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is pentacosanoic acid. It is a conjugate acid of pentacosanoate . It is also related to or classified as very long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O</smiles> is A UDP-sugar having D-glucopyranuronic acid as the sugar component. Its functional parent is D-glucopyranuronic acid . It is also related to or classified as UDP-sugar  .


The molecule <smiles>OC(=O)CC1(OC(=O)C=C1)S(O)(=O)=O</smiles> <smiles>OC(=O)CC1(OC(=O)C=C1)S(O)(=O)=O</smiles> is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has the role of mouse metabolite .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as 5-oxo-2-furylacetic acid .


The molecule <smiles>c1ccncc1</smiles> <smiles>c1ccncc1</smiles> is an  azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has the role of environmental contaminant . It is also related to or classified as pyridines , mancude organic heteromonocyclic parent , monocyclic heteroarene , azaarene .


The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5</smiles> is a member of (trifluoromethyl)benzenes, a member of pyrimidines, a member of pyridines, a member of imidazoles, a secondary amino compound and a secondary carboxamide. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an anticoronaviral agent.


The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the conjugate base of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid. It is also related to or classified as gulonates .


The molecule <smiles>NC(CC(N)=O)C(O)=O</smiles> <smiles>NC(CC(N)=O)C(O)=O</smiles> is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of asparaginate . It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as dicarboxylic acid monoamide .


The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is tetrahydropteroyltri-L-glutamic acid. It is a conjugate acid of tetrahydropteroyltri-L-glutamate(4-) . It is also related to or classified as tetrahydropteroyltri-L-glutamate .


The molecule <smiles>O[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> <smiles>O[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is A hydroxyeicosapentaenoate that is the conjugate base of 5(S)-HEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as HEPE(1-) .


The molecule <smiles>C([C@H]([C@H](/C=C(/C(=O)O)\\N)O)O)O</smiles> is a hexonic acid derivative that is (2Z,4S,5R)-4,5,6-trihydroxyhex-2-enoic acid substituted at position 2 by an amino group. It is an alpha-amino acid and a hexonic acid derivative. It is a tautomer of a (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid zwitterion and a (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid.


The molecule <smiles>F[Cr-](F)(F)(F)(F)=O</smiles> <smiles>F[Cr-](F)(F)(F)(F)=O</smiles> is pentafluoro(oxo)chromate(1-). It is also related to or classified as chromium coordination entity , fluorooxometallate anion .


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)\C=C\CC(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)\C=C\CC(O)=O</smiles> is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is coenzyme A . Its functional parent is (E)-glutaconic acid . It is a conjugate acid of trans-4-carboxybut-2-enoyl-CoA(5-) . It is also related to or classified as glutaconyl-CoA .


The molecule <smiles>N[C@@H](CC(N)=O)C([O-])=O</smiles> <smiles>N[C@@H](CC(N)=O)C([O-])=O</smiles> is an optically active form of asparaginate having L-configuration. It is also related to or classified as asparaginate  . It is also related to or classified as L-alpha-amino acid anion  .


The molecule <smiles>CC(C)CC1=CC=C(C=C1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hepatotoxic agent and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It derives from an acetic acid.


The molecule <smiles>[H]C(=O)N(C)c1c(N)nc(N)nc1O</smiles> <smiles>[H]C(=O)N(C)c1c(N)nc(N)nc1O</smiles> is A pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position. It is also related to or classified as aminopyrimidine , formamidopyrimidine , hydroxypyrimidine .


The molecule <smiles>C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (R)-NADPHX(4-).


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate.  Identified in PMID: 23549747 Fig. S21 peak 4. Its functional parent is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] . It is a conjugate acid of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-) . It is also related to or classified as acetate ester  . It is also related to or classified as glycosyloxyflavone  .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O</smiles> is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>OC([C@@H](CC(N)=O)N)=O</smiles> <smiles>OC([C@@H](CC(N)=O)N)=O</smiles> is an optically active form of asparagine having D-configuration. It is a conjugate acid of D-asparaginate . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as asparagine  .


The molecule <smiles>CCCCC/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)O)OO</smiles> is the 11-hydroperoxy derivative of linoleic acid having (S)-configuration. It derives from a linoleic acid. It is a conjugate acid of an (11S)-11-hydroperoxylinoleate. It is an enantiomer of an (11R)-11-hydroperoxylinoleic acid.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)[O-])O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at positio 7 of the flavonoid moiety of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in PMID: 23549747 Fig. S21 peak 4. Its functional parent is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-) . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC</smiles> is an amide formed between ampicillin and butylamine. Its functional parent is ampicillin . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>Cc1ccccc1C=O</smiles> <smiles>Cc1ccccc1C=O</smiles> is A tolualdehyde compound with the methyl substituent at the 2-position. It has the role of plant metabolite . It is also related to or classified as tolualdehyde .


The molecule <smiles>CC12CC=CCC1C(=O)OC2=O</smiles> <smiles>CC12CC=CCC1C(=O)OC2=O</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has the role of allergen . It is also related to or classified as cyclic dicarboxylic anhydride , tetrahydrofurandione .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It has the role of tumour antigen . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O</smiles> <smiles>CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O</smiles> is Aspidin. Its functional parent is phloroglucinol . It is also related to or classified as carboxylic ester  .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phosphate. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) and a dioleoylphosphatidate(2-). It is a conjugate base of a 1,2-dioleoyl-sn-glycerol-3-phosphate.


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


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C(=C5)OC)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)[O-])[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C(=C5)OC)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)[O-])[O-]</smiles> is identified in Fig. S21 peak 3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC1=CC(=O)OC1CC(O)=O</smiles> <smiles>CC1=CC(=O)OC1CC(O)=O</smiles> is A 5-oxo-2-furylacetic acid having a 3-methyl substituent. It is a conjugate acid of 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-) . It is also related to or classified as 5-oxo-2-furylacetic acid .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>CCCCCCC(C)O</smiles> is an octanol carrying the hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is an octanol and a secondary alcohol.


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O</smiles> is A glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. Its functional parent is myricetin . Its functional parent is trans-4-coumaric acid . It is a conjugate acid of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-) .   It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as pentahydroxyflavone , cinnamate ester , disaccharide derivative .


The molecule <smiles>[H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)\C=C\CC(C)COS(O)(=O)=O</smiles> <smiles>[H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)\C=C\CC(C)COS(O)(=O)=O</smiles> is asterasterol C. It has the role of animal metabolite . It has the role of marine metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as C27-steroid , 6-oxo steroid , sulfooxy steroid .


The molecule <smiles>CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is allethrin. It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>C1CNc2ccccc2C1</smiles> <smiles>C1CNc2ccccc2C1</smiles> is A member of the class of quinolines that is the 1,2,3,4-tetrahydro derivative of quinoline. It is also related to or classified as quinolines .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[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@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage. It has the role of epitope . It has the role of antigen . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2-methylhexanoyl-CoA(4-).


The molecule <smiles>CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O</smiles> <smiles>CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of durlobactam, obtained by deprotonation of the sulfo group; Major species at pH 7.3. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)[O-])[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)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 also related to or classified as flavonoid oxoanion .


The molecule <smiles>CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O</smiles> <smiles>CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O</smiles> is A member of the class of azabicycloalkanes that is (1R,2S,5R)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antibacterial drug . It is a conjugate acid of durlobactam(1-) . It is also related to or classified as primary carboxamide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as hydroxylamine O-sulfonic acid , azabicycloalkane .


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@H](CCSC)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is a tautomer of a Met-Ala.


The molecule <smiles>O(C=1C(CC[NH2+]CC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C</smiles> <smiles>O(C=1C(CC[NH2+]CC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C</smiles> is an ammonium ion derivative resulting from the protonation of the amino group of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile. It is a conjugate acid of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[O-]c1c(Br)cc(cc1Br)C#N</smiles> <smiles>[O-]c1c(Br)cc(cc1Br)C#N</smiles> is the conjugate base of 3,5-dibromo-4-hydroxybenzonitrile; major species at pH 7.3. It is also related to or classified as phenolate anion .


The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C</smiles> is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is a conjugate base of a betamethasone phosphate.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has the role of plant metabolite . Its functional parent is beta-D-glucose . It is a conjugate acid of myricetin 3-O-beta-D-glucopyranoside(1-) . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentahydroxyflavone , monosaccharide derivative , myricetin O-glucoside .


The molecule <smiles>C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> <smiles>C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is ferrocene substituted on one of the cyclopentadienyl rings by a vinyl group. It is also related to or classified as ferrocenes .


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


The molecule <smiles>N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-amino-4-deoxychorismic acid. It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is chorismate(2-) . It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>OC(=O)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C=O) in reducing sugars. It has the role of hapten . Its functional parent is salicylic acid . It is also related to or classified as monohydroxybenzoic acid , C-nitro compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-tetracosenoic acid. It is a trans-2-enoyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-tetracosenoyl-CoA(4-).


The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O</smiles> is A polycyclic compound comprising a 5-hydroxy-4H-chromen-4-one core with 3-sulfooxyphenyl and 6-gulonate substituents; which can act as a non-peptide antigen. It has the role of carbohydrate allergen . It is a conjugate acid of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonate . It is also related to or classified as gulonic acid derivative .


The molecule <smiles>O=C1C2=C(O)C(=C(OC)C=C2O[C@@H](C1)C3=C(O)C=C(O)C=C3)C[C@@H](C(=C)C)CC=C(C)C</smiles> <smiles>O=C1C2=C(O)C(=C(OC)C=C2O[C@@H](C1)C3=C(O)C=C(O)C=C3)C[C@@H](C(=C)C)CC=C(C)C</smiles> is (2S,2 ́ ́S)-6-Lavandulyl-7-methoxy-5,2 ́,4 ́-trihydroxylflavanone. It is also related to or classified as flavanones  .


The molecule <smiles>CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid It has a role as a purinergic receptor P2X antagonist. It is an organic sodium salt and an organosulfonate salt. It contains a 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate.


The molecule <smiles>C(/C=C/C=C/C/C=C/CCC)=N\NN=O</smiles> <smiles>C(/C=C/C=C/C/C=C/CCC)=N\NN=O</smiles> is A nitroso compound that is N-undecylnitrous hydrazide carrying double bonds at positions 1,2,4, and 7. It is a long-chain fatty acyl CoA synthetase inhibitor and interferes with lipid metabolism by inhibiting the de novo synthesis of glycerolipids and cholesterol esters. It has the role of EC 3.1.1.64 (retinoid isomerohydrolase) inhibitor . It has the role of vasodilator agent . It has the role of antimalarial . It has the role of apoptosis inhibitor . It has the role of bacterial metabolite . It has the role of EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor .  It is also related to or classified as hydrazone  . It is also related to or classified as nitroso compound , olefinic compound .


The molecule <smiles>O=C(O)/C(=C(\C(=O)O)/C)/CCCCCCCCCCCCCC</smiles> <smiles>O=C(O)/C(=C(\C(=O)O)/C)/CCCCCCCCCCCCCC</smiles> is Chaetomellic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>Oc1cc(C([O-])=O)c(cc1O)C([O-])=O</smiles> <smiles>Oc1cc(C([O-])=O)c(cc1O)C([O-])=O</smiles> is dicarboxylate anion of 4,5-dihydroxyphthalic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>CC(C)(CCC1=C(C=CC2=C1OC(=O)C=C2)OC)O</smiles> is a member of the class of coumarins carrying methoxy and 3-hydroxy-3-methylbutyl substituents at positions 7 and 8 respectively. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a tertiary alcohol.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)O)O)=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)O)O)=O</smiles> is A carboxylic ester resulting from the formal condensation of caffeic acid with the hydroxy group at position 6 of the terminal glucose residue of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. Its functional parent is trans-caffeic acid . Its functional parent is quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside . It is a conjugate acid of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-) . It is also related to or classified as carboxylic ester  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>Cc1ncc(CO)c(N)n1</smiles> <smiles>Cc1ncc(CO)c(N)n1</smiles> is an aminopyrimidine that is pyrimidine in which the hydrogens at positions 2, 4, and 5 are replaced by methyl, amino, and hydroxymethyl substituents, respectively. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is also related to or classified as aromatic primary alcohol  . It is also related to or classified as aminopyrimidine .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@@H](C)CO</smiles> is N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>ClC=1C=2C(=O)C3=C(C4=C5OC6=C([C@@H](O)[C@@H](O[C@H]7O[C@@H]([C@@H](O)[C@@H]([C@@H]7O)O)C)C[C@@H]6O)C(C5=C(O)C(=C4C=C3)OC)=O)C(C2C(=O)N(C1CCC)C)=O</smiles> <smiles>ClC=1C=2C(=O)C3=C(C4=C5OC6=C([C@@H](O)[C@@H](O[C@H]7O[C@@H]([C@@H](O)[C@@H]([C@@H]7O)O)C)C[C@@H]6O)C(C5=C(O)C(=C4C=C3)OC)=O)C(C2C(=O)N(C1CCC)C)=O</smiles> is Isokibdelone A alpha-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It derives from a CDP. It is a conjugate acid of a dCDP(3-).


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)[O-])[O-])=O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)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 moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@H](O)CCCCCO)C/C=C\CCCC(O)=O</smiles> <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@H](O)CCCCCO)C/C=C\CCCC(O)=O</smiles> is 20-Hydroxy prostaglandin F2alpha. Its functional parent is prostaglandin . It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=C(C=C(C=C1)C(CO)O)OC</smiles> is an ethanediol that is ethane-1,2-diol in which a hydrogen attached to a carbon is replaced by a 3,4-dimethoxyphenyl group. It is an aromatic ether, a primary alcohol, a secondary alcohol and an ethanediol.


The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. Its functional parent is GTP(3-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> <smiles>O1C23C4C5(C(C2C(CC=C3)(C1=O)C)C(O)=O)CC(CC4)C(C5)=C</smiles> is Gibberellin A120. It is also related to or classified as C19-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O</smiles> is A glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding O-beta-D-glucosyl-(1->2)-beta-D-glucoside. Identified in PMID 29667287 Fig. S17, peak 8. Its functional parent is myricetin 3-O-beta-D-glucopyranoside . It is a conjugate acid of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-) . It is also related to or classified as sophoroside  . It is also related to or classified as glycosyloxyflavone  .


The molecule <smiles>OS(=O)(=O)SSS([O-])(=O)=O</smiles> <smiles>OS(=O)(=O)SSS([O-])(=O)=O</smiles> is tetrathionate(1-). It is a conjugate acid of tetrathionate(2-) . It is also related to or classified as tetrathionate ion .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO</smiles> is N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methyl-2-(4-morpholinyl)acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1NC(C(O)=O)C(C)(C)S1</smiles> <smiles>CC1NC(C(O)=O)C(C)(C)S1</smiles> is 1,3-Thiazolidine substituted with methyl groups at C-2, -5 and -5 and with a carboxy group at C-4, representing the thiazolidine ring of a generalised penicillin structure. It has the role of allergen . It is also related to or classified as monocarboxylic acid , thiazolidines .


The molecule <smiles>N1(C(CCCC1)C(=O)O)O</smiles> <smiles>N1(C(CCCC1)C(=O)O)O</smiles> is an N-hydroxy-alpha-amino-acid resulting from the formal N-hydroxylation of the amino group of piperidine-carboxylic acid (pipecolic acid). Its functional parent is pipecolic acid .  It is also related to or classified as N-hydroxy-alpha-amino-acid  . It is also related to or classified as piperidinemonocarboxylic acid .


The molecule <smiles>CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of heptanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a heptanoyl-CoA.


The molecule <smiles>O(C=1C(=O)N2C3=C(C=4C2=CC=CC4)C=CN=C3C1)C</smiles> <smiles>O(C=1C(=O)N2C3=C(C=4C2=CC=CC4)C=CN=C3C1)C</smiles> is 5-Methoxycanthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)O)O)O)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)O)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-beta-D-glucopyranoside. The major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(O)=O</smiles> is A HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has the role of mouse metabolite . It is a conjugate acid of 5-HETE(1-) . It is also related to or classified as HETE .


The molecule <smiles>CCCCCCOC1=CC=CC=C1C(=O)N</smiles> is an arenecarboxamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has a role as an antifungal agent. It is an arenecarboxamide and an aromatic ether. It derives from a salicylamide.


The molecule <smiles>C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C</smiles> is a diterpenoid, a carbotricyclic compound and a monocarboxylic acid. It is a conjugate acid of an isopimarate. It derives from a hydride of an isopimara-7,15-diene.


The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)[O-]</smiles> <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside. The major species at pH 7.3. Identified in PMID 29667287 Fig. S17, peak 8. Its functional parent is myricetin 3-O-beta-D-glucopyranoside(1-) . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>OCC=CCl</smiles> <smiles>OCC=CCl</smiles> is 3-chloroprop-2-en-1-ol.  It is also related to or classified as organochlorine compound  . It is also related to or classified as propenol .


The molecule <smiles>CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> <smiles>CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is A benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of muscarinic antagonist . Its functional parent is piperidine . It is also related to or classified as benzocycloheptathiophene  .


The molecule <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@]24O)C)C)[C@@H](O)C</smiles> <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@]24O)C)C)[C@@H](O)C</smiles> is Bipolamine H. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>O(C1=NC2=C3N(C=4C(C3=C1)=CC=CC4)C(=O)C=C2)C</smiles> <smiles>O(C1=NC2=C3N(C=4C(C3=C1)=CC=CC4)C(=O)C=C2)C</smiles> is 2-Methoxycanthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .


The molecule <smiles>CC(C)(C)C(=O)C(=NC1=CC=C(C=C1)Cl)NNC2=CC=C(C=C2)Cl</smiles> is an imidohydrazide resulting from the formal condensation of the hydrazide carbonyl group of N'-(p-chlorophenyl)-3,3-dimethyl-2-oxobutanehydrazide with the amino group of p-chloroaniline. A potent and selective antagonist of sphingosine-1-phosphate receptor 3 (S1PR3). It has a role as a sphingosine-1-phosphate receptor 3 antagonist. It is a member of monochlorobenzenes and an imidohydrazide.


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has the role of antioxidant . It has the role of plant metabolite . It is a conjugate acid of quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-) . It is also related to or classified as sophoroside  . It is also related to or classified as tetrahydroxyflavone  .


The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC</smiles> <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](N)C(=O)NCCCC</smiles> is an amide formed between 6-aminopenicillin and butylamine. Its functional parent is 6-aminopenicillanic acid . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as thiazolidinemonocarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)NC2=CC=CC3=CC=CC=C32)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 6-deoxy-6-(N'-naphthoureido)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)/C=C/CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi[(E)-CH=CH]Gly tripeptoid unit attached to the amino terminus.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O)O</smiles> is a glucaric acid derivative. It derives from a glucaric acid. It is a conjugate acid of a 2-O-caffeoylglucarate(2-).


The molecule <smiles>[O-]S(C[C@H](C(=O)CO)O)(=O)=O</smiles> <smiles>[O-]S(C[C@H](C(=O)CO)O)(=O)=O</smiles> is published in DOI: 10.1021/acscatal.1c04321. Its functional parent is D-erythrulose . It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl</smiles> is a member of the class of pyrimidones that is uracil substituted by chloro and (2-iminopyrrolidin-1-yl)methyl groups at positions 5 and 6 respectively. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a pyrimidone, an organochlorine compound, a carboxamidine and a member of pyrrolidines. It derives from a uracil. It is a conjugate base of a tipiracil(1+).


The molecule <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> <smiles>CCC(=O)N1[C@H]([C@@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> is N-ethyl-3-fluoro-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H](CC1=CN=CN1)N</smiles> is an aralkylamino compound that is histamine bearing a methyl substituent at the alpha-position (the R-enantiomer). It has a role as a H3-receptor agonist. It is a member of imidazoles and an aralkylamino compound.


The molecule <smiles>C1=CC=C(C=C1)OCCO</smiles> is an aromatic ether that is phenol substituted on oxygen by a 2-hydroxyethyl group. It has a role as an antiinfective agent and a central nervous system depressant. It is a hydroxyether, a primary alcohol and an aromatic ether. It derives from a phenol.


The molecule <smiles>[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12</smiles> <smiles>[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12</smiles> is A thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has the role of alpha-adrenergic antagonist . It has the role of H1-receptor antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of first generation antipsychotic . It is also related to or classified as primary alcohol  . It is also related to or classified as N-alkylpiperazine , thioxanthenes .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4CCCCC4</smiles> is (6R,7S,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O</smiles> is a sulfoglycosphingolipid that is sphingosine substituted on O-1 by a 3-O-sulfo-beta-D-galactosyl group; sulfatide in which one acyl chain has been removed by ozonolysis.


The molecule <smiles>C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7CC=C8CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C</smiles> is a physalin with antimalarial, antitumour and antimicrobial activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent and an antimicrobial agent. It is an enone, a lactone, an organic heteroheptacyclic compound and a physalin.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O[C@H](CO)[C@H](C4=CC(=C(C=C4)O)OC)O)OC)C=O</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, an aldehyde, a primary alcohol, a secondary alcohol and a member of guaiacols.


The molecule <smiles>[Na+].CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> <smiles>[Na+].CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is also related to or classified as organic sodium salt , statin (synthetic) .


The molecule <smiles>[H]C12NC3=CC=C(C=C3C1(O)CC1N2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C2CC(O)CNN2C(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)O)C1=CC=C2NC3([H])N4C(CC3(O)C2=C1)C(=O)NC(C(C)C)C(=O)OC(C(C)C)C(=O)N1NCC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C4=O</smiles> <smiles>[H]C12NC3=CC=C(C=C3C1(O)CC1N2C(=O)C(NC(=O)C(CC(C)C)NC(=O)C2CC(O)CNN2C(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)O)C1=CC=C2NC3([H])N4C(CC3(O)C2=C1)C(=O)NC(C(C)C)C(=O)OC(C(C)C)C(=O)N1NCC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C4=O</smiles> is A dimeric cyclohexadepsipeptide with formula C72H104N14O20. It is an antibiotic isolated from Streptomyces hygroscopicus and exhibits antitumor and antibacterial activity. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of bacterial metabolite .  It is also related to or classified as cyclodepsipeptide  . It is also related to or classified as macrocycle  . It is also related to or classified as peptide antibiotic .


The molecule <smiles>CCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an optically active form of O-butanoylcarnitine having L-configuration. It has a role as a metabolite. It is an O-butanoylcarnitine and a saturated fatty acyl-L-carnitine.


The molecule <smiles>COC1=CC2=C(C=CC=C2N3CCN(CC3)CCNC(=O)C4=CC=C(C=C4)F)C=C1</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the primary amino group of 2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylamine. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and < 6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as an anxiolytic drug and a serotonergic agonist. It is a N-arylpiperazine, a N-alkylpiperazine, a methoxynaphthalene, a member of benzamides and an organofluorine compound. It is a conjugate base of a 4-fluoro-N-{2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl}benzamide(1+).


The molecule <smiles>CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O</smiles> <smiles>CCCCCC1c2cc(C(CCCCC)c3cc(C(CCCCC)c4cc(C(CCCCC)c5cc1c(O)cc5O)c(O)cc4O)c(O)cc3O)c(O)cc2O</smiles> is 2,8,14,20-tetrapentylcalixresorc[4]arene. Its functional parent is calixresorc[4]arene . It is also related to or classified as substituted calixresorcarene .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has hexadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has the role of beta-adrenergic antagonist . It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of bronchoconstrictor agent . It has the role of hematologic agent . It is also related to or classified as 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>[H]C(=O)Cc1ccccc1</smiles> <smiles>[H]C(=O)Cc1ccccc1</smiles> is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as phenylacetaldehydes .


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


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O</smiles> is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.


The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CCC[NH3+]</smiles> is a zwitterion arising from transfer of a proton from the carboxy to the amino group of L-homocarnosine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a dipeptide zwitterion. It is a tautomer of a L-homocarnosine.


The molecule <smiles>C1=C[N+](=C(N=C1N)NCCCC[C@@H](C(=O)[O-])[NH3+])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). It is a conjugate base of a lysidine monophosphate.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C/C=O</smiles> is an undecenal in which the C=C bond is located at the 2-3 position. It is an undecenal, a n-alk-2-enal and a volatile organic compound.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a quercetin O-glucoside, a trihydroxyflavone and a beta-D-glucoside. It derives from an alpha-L-rhamnopyranose. It is a conjugate acid of a petiolaroside(1-).


The molecule <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCC5</smiles> <smiles>CC(C)(C)[S@](=O)N1CC2=CC(=NC(=C2[C@@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCC5</smiles> is (3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC1=[NH+]C=C(C(=C1O)C[NH3+])CO</smiles> is a pyridinium ion obtained by protonation of both nitrogens of pyridoxamine. It is a conjugate acid of a pyridoxaminium(1+).


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O</smiles> is an oligosaccharide sulfate consisting of alpha-L-pyranuronosyl and 2-acetamido-2-deoxy-4-O-sulfo-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an oligosaccharide sulfate, an amino disaccharide and a member of acetamides.


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> <smiles>[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O.[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O</smiles> is A benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It is also related to or classified as benzathine(2+) salt .


The molecule <smiles>C=1(N=CC=C(N1)N)N</smiles> <smiles>C=1(N=CC=C(N1)N)N</smiles> is an aminopyrimidine in which a pyrimidine nucleus is substituted with amino groups at C-2 and C-4. It is also related to or classified as aminopyrimidine .


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)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)N)O)CO)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a primary amino compound and an amino trisaccharide.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl</smiles> is a member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively. It has a role as an anti-allergic agent, a H1-receptor antagonist, an environmental contaminant and a xenobiotic. It is a monocarboxylic acid, a member of piperazines, a member of monochlorobenzenes and an ether.


The molecule <smiles>Oc1ccc(CCC([O-])=O)cc1</smiles> <smiles>Oc1ccc(CCC([O-])=O)cc1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of phloretic acid, arising from deprotonation of the carboxy group. Its functional parent is propionate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CC(=CC/C=C(\\C)/C=C)C</smiles> is a beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has a role as a plant metabolite.


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a docosanoid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate.


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


The molecule <smiles>CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O</smiles> <smiles>CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O</smiles> is A member of the class of dibenzothiazepines that is 3-chloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide substituted by a (6-carboxyhexyl)amino group at position 11.  It is also related to or classified as organochlorine compound  . It is also related to or classified as monocarboxylic acid , dibenzothiazepine .


The molecule <smiles>C1=CC=C(C=C1)CCN=C2C=C(C(=CC2=O)O)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid obtained by formal condensation of the 3-oxo group of L-topaquinone with the amino group of 2-phenylethylamine. It has a role as a metabolite. It derives from a L-topaquinone and a 2-phenylethylamine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)([O-])[O-])O)/C)/C)/C)/C)/C)/C)C</smiles> is an anionic phospholipid obtained by deprotonation of both phosphate OH groups of 3-heptaprenyl-sn-glycero-1-phosphate; major species at pH 7.3. It is a conjugate base of a 3-heptaprenyl-sn-glycero-1-phosphate.