mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is the phosphosphingolipid that is the phosphate ester of C20 sphinganine. It derives from a C20 sphinganine. It is a conjugate acid of a C20 sphinganine 1-phosphate(1-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(C)=O)O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@H]4O)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched 14-residue amino oligosaccharide comprising a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide backbone, to the mannosyl residue are connected alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->2) and (1->6) linkages respectively. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)NC(=O)C)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched amino hexasaccharide made up from three galactose residues, two glucosamine residues and one glucose residue (at the reducing end); a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCC(C(C)C1=CC=C(O)C(F)=C1)C1=CC=C(O)C(F)=C1</smiles> is A polyphenol that is 4,4'-(ethane-1,2-diyl)diphenol substituted by fluoro groups at positions 2 and 2', a methyl group at position 2 and an ethyl group at position 3.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as phenylpropanoid, polyphenol.
The molecule <smiles>N[C@H]1CCC2=CC=CC3=C2N([C@@H](C3)C(O)=O)C1=O</smiles> is A non-proteinogenic amino acid derivative consisting of L-proline ortho- and peri-fused on to (3S)-3-amino-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one. Its functional parent is L-proline. It is also related to or classified as non-proteinogenic amino acid derivative.
The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt having 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-sulfonatophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate as the counterion. It is the standard dye in North American for staining collagen and is also used extensively in plant histology. It has a role as a histological dye. It contains an acid green 5(2-).
The molecule <smiles>C(CCC([O-])=O)/C=C\C/C=C\C/C=C\CCCCCCCCO</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 20-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as icosanoid anion.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 21-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as (omega-1)-hydroxy fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxydocosahexaenoate.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N</smiles> is a corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is a corticotropin-releasing hormone and a peptidyl amide.
The molecule <smiles>CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](COC(C)(C)C)NC(=O)OCC3=CC=CC=C3</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-O-tert-butyl-L-serine with the primary amino group of ethyl (2E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(L-phenylalanylamino)pent-2-enoate. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a benzyl ester, an ether, an ethyl ester, a L-serine derivative, a L-phenylalanine derivative, a member of pyrrolidin-2-ones, an enoate ester and a secondary carboxamide.
The molecule <smiles>CCC(C)(CO)O</smiles> is a glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It derives from a hydride of an isopentane.
The molecule <smiles>C(C(=CC(=O)O)C(=O)O)C(=O)O</smiles> is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).
The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=C(C=C3)O</smiles> is a member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a member of phenols. It derives from a fenbendazole.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)[H])C</smiles> is an organosulfonate oxoanion that is the conjugate base of tauroursodeoxycholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-butyryl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has the role of metabolite. Its functional parent is 10-deoxymethynolide. It is also related to or classified as glycoside . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\\C)C)OC)OC</smiles> is a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has a role as an antimicrobial agent, a Hsp90 inhibitor, a herbicide, a tyrosine kinase inhibitor and an apoptosis inducer. It is a lactam, a macrocycle and a member of 1,4-benzoquinones.
The molecule <smiles>C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxylinoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC([O-])=O)=O)C)[H])C)[H])C</smiles> is A N-acylglycinate that is the conjugate base of glycoursodeoxycholic acid. obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as N-acylglycinate . It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#22 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#22, an icas#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid.
The molecule <smiles>Clc1ccc(Cl)c(Cl)c1</smiles> is A trichlorobenzene with chloro substituents at positions 1, 2 and 4. It is also related to or classified as trichlorobenzene .
The molecule <smiles>C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)O)O)O</smiles> is the product from the treatment of protoaphin aglucone with protoaphin dehydratase (EC 4.2.1.73). It is an organic polycyclic compound and a hemiketal. It is a conjugate acid of a xanthoaphin(1-).
The molecule <smiles>CCCCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](OC6O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a mannohexaose consisting of three beta-D-mannopyranosyl residues, two alpha-D-mannopyranosyl residues and a D-mannopyransyl residue joined in sequence by (1->2) glycosidic linkages.
The molecule <smiles>O=C1C2=C(O)C3=C(CC[C@]([C@@H]3O[C@@H]4O[C@@H]([C@H](O)[C@@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C5=C1C(O)=CC=C5O)O</smiles> is Obelmycin G. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>Clc1cccc(Cl)c1Cl</smiles> is A  trichlorobenzene carrying chloro substituents at positions 1, 2 and 3. It is also related to or classified as trichlorobenzene .
The molecule <smiles>CCCCC(C1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O</smiles> is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 1 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced particularly by CYP1A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at both positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>C(=C(Cl)Cl)(Cl)Cl</smiles> is a chlorocarbon that is tetrachloro substituted ethene. It has a role as a nephrotoxic agent. It is a chlorocarbon and a member of chloroethenes.
The molecule <smiles>C(CCCCCCC(C)O)CCCCC([O-])=O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 13-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as (omega-1)-hydroxy fatty acid anion .
The molecule <smiles>[H]C(C)=C1CN2C(=O)C3=CC(OC)=C(O)C=C3N[C@H](OC)[C@]2([H])C1</smiles> is A pyrrolobenzodiazepine that is (11aS)-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine which is substituted at positions 2,5,7,8 and 11R by ethylidene, oxo, methoxy, hydroxy and methoxy groups, respectively. It is a natural product of Streptomyces achromogenes that binds covalently with guanine in the minor groove of DNA. It is an antitumoral compound which is active in ovarian, plasmacytoma, and leukemia cancer cell lines at nanomolar concentrations. It has the role of alkylating agent. 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 phenols . It is also related to or classified as pyrrolobenzodiazepine, aromatic ether, olefinic compound.
The molecule <smiles>CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C</smiles> is a cyclopropanecarboxylate ester obtained by formal condensation between 2,2,3,3-tetramethylcyclopropanecarboxylic acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It is an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 2,2,3,3-tetramethylcyclopropanecarboxylic acid.
The molecule <smiles>C[N+](C)(C)C1=CC=CC=C1.[OH-]</smiles> is a quaternary ammonium salt that is the hydroxide of trimethylphenylammonium. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It contains a hydroxide and a trimethylphenylammonium.
The molecule <smiles>Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> is 1,1-dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophenyl)ethylene. It has the role of mouse metabolite.  It is also related to or classified as catechols . It is also related to or classified as chlorophenylethylene, monochlorobenzenes.
The molecule <smiles>CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O</smiles> is an organic triphosphate formed by condensation between the gamma-phospho group of guanosine 5'-triphosphate and ethanol. It derives from a GTP and an ethanol.
The molecule <smiles>Cc1ccccc1C([O-])=O</smiles> is A toluate that is the conjugate base of o-toluic acid. It has the role of xenobiotic metabolite. It is also related to or classified as toluate.
The molecule <smiles>CCCC/C=C/O/C=C/C=C\\CCCCCCCC(=O)O</smiles> is a divinyl ether fatty acid that is (9Z,11E,14E)-nonadeca-9,11,14-trienoic acid in which the methylene group at position 10 has been replaced by oxygen. It is a divinyl ether fatty acid and a long-chain fatty acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)O)O</smiles> is an amino oligosaccharide that is a branched dodecasaccharide derivative comprising N-acetylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in human thyroglobulin. It is an amino oligosaccharide, a N-glycan derivative and a glucosamine oligosaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCO</smiles> is a long-chain primary fatty alcohol that is (8Z,11Z,14Z)-icosatriene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>CC(=CCC/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)/C)C</smiles> is the S-geranoyl derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a cis-geranoyl-CoA(4-).
The molecule <smiles>[I-].C[N+]1(C)CCN(CC1)c1ccccc1</smiles> is 1,1-dimethyl-4-phenylpiperazinium iodide. It has the role of nicotinic acetylcholine receptor agonist. It is also related to or classified as quaternary ammonium salt, N-arylpiperazine, piperazinium salt, organic iodide salt.
The molecule <smiles>C1=CC(=CN=C1)O</smiles> is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycodihydroceramide having an alpha-D-galacturonic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It has the role of epitope. It has the role of antigen. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>Cc1ccc(cc1)C([O-])=O</smiles> is A toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as toluate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate; major species at pH 7.3. It is a conjugate base of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate.
The molecule <smiles>NC(=N)NCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(O)=O</smiles> is A catechol-type natural product that is composed of 2,3-dihydroxybenzoic acid, D-arginine and L-serine joined in sequence by peptide linkages. It is a siderophore synthesized by the bacterial fish pathogen Vibrio anguillarum. It has the role of siderophore. It has the role of marine metabolite. It has the role of bacterial metabolite. Its functional parent is D-arginine. Its functional parent is L-serine. Its functional parent is 2,3-dihydroxybenzoic acid. It is also related to or classified as primary alcohol .    It is also related to or classified as catechols . It is also related to or classified as dipeptide . It is also related to or classified as guanidines, monocarboxylic acid, triol.
The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/C=O)O</smiles> is a polyunsaturated fatty aldehyde that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an alpha,beta-unsaturated aldehyde, a polyunsaturated fatty aldehyde, a hydroxy fatty aldehyde and a medium-chain fatty aldehyde.
The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O</smiles> is A member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has the role of abscisic acid receptor agonist. It is a conjugate acid of 2-cis-abscisate. It is also related to or classified as abscisic acids .
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)F</smiles> is a phenylalanine derivative in which the hydrogen at position 4 on the benzene ring is replaced by a fluoro group. It is a phenylalanine derivative, a non-proteinogenic alpha-amino acid and a member of monofluorobenzenes.
The molecule <smiles>ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A chlorophenylethane that is 2,2-bis(p-chlorophenyl)ethane substituted by two chloro groups at position 1. It is a metabolite of the  organochlorine insecticide, DDT. It has the role of xenobiotic metabolite. It is also related to or classified as chlorophenylethane, organochlorine insecticide, monochlorobenzenes.
The molecule <smiles>CC1=CCC(=CC1)C(C)C</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and beta-terpinene being the others). In gamma-terpinene the double bonds are at the 1- and 4-positions of the p-menthane skeleton. It has a role as an antioxidant, a plant metabolite, a volatile oil component and a human xenobiotic metabolite. It is a monoterpene and a cyclohexadiene.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-oleoylsphingosine 1-phosphate.
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1CCC(=O)NC1=O</smiles> is A uridine 5'-phosphate that is the 5,6-dihydro derivative of uridine 5'-monophosphate. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as uridine 5'-phosphate.
The molecule <smiles>C1=CC=C2C(=C1)NC3=CC=CC=C3S2</smiles> is the 10H-tautomer of phenothiazine. It has a role as a plant metabolite. It is a tautomer of a 4aH-phenothiazine, a 1H-phenothiazine and a 3H-phenothiazine.
The molecule <smiles>OC(CN1C(CC1)C(O)=O)C(NCCC(O)C(O)=O)C(O)=O</smiles> is Isomugineic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@@H](C(=O)[O-])N)C(C(=O)[O-])C(=O)[O-]</smiles> is an L-alpha amino acid anion obtained by the deprotonation of the three carboxy groups of gamma-carboxy-L-glutamic acid. It is a L-alpha-amino acid anion and a tricarboxylic acid trianion. It is a conjugate base of a gamma-carboxy-L-glutamic acid zwitterion(2-).