mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H](C[NH2+][C@@H]1C(=O)[O-])O</smiles> is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of trans-4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a trans-4-hydroxy-L-proline.
The molecule <smiles>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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans-hex-2-enoyl-CoA; major species at pH 7.3. It is an acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It derives from a (Z)-hex-3-enoyl-CoA(4-). It is a conjugate base of a trans-hex-2-enoyl-CoA.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C(C(OC)=CC2OC)C=3OC=4C(C(=O)C3OC)=C(O)C(OC)=C(OC)C4)CO</smiles> is 5,5'-Dihydroxy-3,6,7,2',4'-pentamethoxyflavone 5'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C</smiles> is a steroid sulfate that is 5alpha-ergostane substituted by sulfate groups at positions 2, 3 and 6 (the (2beta,3alpha,6alpha stereoisomer). It has a role as an anti-HIV-1 agent, an anti-HIV-2 agent and a metabolite. It is a conjugate acid of a halistanol sulfate G(3-). It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12</smiles> is dothiepin. It has the role of anticoronaviral agent. It has the role of antidepressant. It is also related to or classified as dibenzothiepine.
The molecule <smiles>O=C(ON=C1OC(CO)C(O)C(O)C1NC(=O)C)NC=2C=CC=CC2</smiles> is PUGNAc. Its functional parent is N-acetyl-D-glucosamine.    It is also related to or classified as oxime ester . It is also related to or classified as acetamides, benzenes, carbamate ester, monosaccharide derivative.
The molecule <smiles>[H]O[As]([H])[H]</smiles> is arsinous acid. It is a conjugate acid of arsinite. It is also related to or classified as arsenic oxoacid.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H](C(=O)N3[C@@H](C(N[C@H]1CC4=CC=C(O)C=C4)=O)CCC3)CC5=CC=C(O)C=C5)CCC2</smiles> is Cyclo(D -Pro-L -Tyr-L -Pro-L -Tyr). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl</smiles> is a member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a member of cyclopropanes and a thiocarbonyl compound.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO</smiles> is 13-cis-retinol. It has the role of human metabolite. It is also related to or classified as retinol .
The molecule <smiles>CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O</smiles> is tris(lactato)aluminium. It is also related to or classified as lactate salt, aluminium coordination entity.
The molecule <smiles>CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O.CS(=O)(=O)O</smiles> is a methanesulfonate salt resulting from the reaction of equimolar amounts of hycanthone and methanesulfonic acid. It was formerly used as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as an alkylating agent, a mutagen and a schistosomicide drug. It contains a hycanthone(1+).
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC(=O)NC1=O</smiles> is A 2'-deoxyribonucleoside 3'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 3'-monophosphate (3'-dUMP); major species at pH 7.3. It is also related to or classified as 2'-deoxynucleoside 3'-monophosphate(2-) .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Manghaslin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C\\C[C@@H]([C@@H](/C=C/C(C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trioxilin having (5Z,9E,14Z) double bond configuration; and 8-, (11R)- and (12S)-hydroxy substituents. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of a trioxilin A3(1-).
The molecule <smiles>OC(=O)\C=C/C(=O)CC(=O)C(O)=O</smiles> is 3-maleylpyruvic acid. It is a conjugate acid of 3-maleylpyruvate(2-). It is also related to or classified as 4,6-dioxohept-2-enedioic acid . It is also related to or classified as beta-diketone.
The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A tetracyclic diterpenoid isolated from plant species of the genus Taxus. It has the role of plant metabolite.  It is also related to or classified as acetate ester . It is also related to or classified as benzoate ester, tetracyclic diterpenoid.
The molecule <smiles>[O-][I-]</smiles> is oxidoiodate(.2-). It is also related to or classified as inorganic radical anion, iodine oxide.
The molecule <smiles>OC(=O)Cc1ccc(cc1)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. Its functional parent is phenylacetic acid. It is a conjugate acid of (4-nitrophenyl)acetate. It is also related to or classified as phenylacetic acids, C-nitro compound.
The molecule <smiles>O=C1C(=NC=2C=CC=CC12)C3=C(O)NC=4C=C(Cl)C(Cl)=CC43</smiles> is 6,5-dichloroindirubin. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1(/C(/NC([C@@H](N1)CCCNC(N)=[NH2+])=O)=C/C2=CC=C(C(=C2)OCC[C@H](NC(=O)C[C@](CC(N[C@H](C([O-])=O)CC([O-])=O)=O)(C(=O)[O-])O)C(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. Its functional parent is NK13650 D(2-).  It is also related to or classified as guanidinium ion . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61</smiles> is A ortho- and peri-fused polycyclic arene that consists of six peri-fused benzene rings. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>C[NH+]1CCC[C@H]1C(=O)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-methylproline; major species at pH 7.3. It has a role as a plant metabolite and a human metabolite. It is a tautomer of a N-methylproline.
The molecule <smiles>C[C@@H](NC(=O)C1=CC(NC(C)=O)=CC=C1C)C1=CC=CC2=CC=CC=C12</smiles> is A benzamide that is GRL-0617 in which one of the hydrogen's of the primary amino group is replaced by an acetyl group. It an inhibitor of SARS-CoV and SARS-CoV-2 papain-like protease (PLpro) with an IC50 of 2.6 muM and 5.0 muM, respectively. It also inhibits SARS-CoV and SARS-CoV-2 infection of Vero E6 cells in vitro (EC50 values are 13.1 and 21 muM, respectively). It has the role of anticoronaviral agent. It has the role of protease inhibitor. Its functional parent is GRL-0617. It is also related to or classified as secondary carboxamide . It is also related to or classified as acetamides, benzamides, naphthalenes.
The molecule <smiles>C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A retinol in which the double bond at position 9 has cis configuration, whilst the remaining acyclic double bonds have trans configuration. It is also related to or classified as retinol .
The molecule <smiles>O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(C(C)C)CC</smiles> is 1,2-Cyclohexanedicarboxylic acid, 2-methylpent-3-yl nonyl ester. It is also related to or classified as carboxylic ester .
The molecule <smiles>O1CC(CC=2C1=C(O)C(OC)=C(O)C2)C3=C(O)C(OC)=C(OC)C=C3</smiles> is Machaerol C. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. It derives from an alpha-D-Manp-(1->2)-D-Manp.
The molecule <smiles>Oc1ccc(cc1)-c1ccc(O)cc1Cl</smiles> is A member of the class of hydroxybiphenyls that is biphenyl-4,4'-diol in which the hydrogen at position 2 has been replaced by a chlorine. Its functional parent is biphenyl-4,4'-diol. It is also related to or classified as hydroxybiphenyls . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)[O-])O)OS([O-])(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)NS([O-])(=O)=O)O</smiles> is A carbohydrate acid derivative anion that is HP_dp02_0008 [alpha-Delta4,5-UA(2S)-(1->4)-alpha-D-GlcpNS] in which the carboxy, sulfamic acid, and sulfooxy groups have undergone deprotonation. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as organic sulfamate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>O1C2=C(C(O)=C(C(OC)=C2C)C)C(=O)C=C1C=3C(O)=CC=CC3</smiles> is 5,2'-Dihydroxy-7-methoxy- 6,8-dimethylflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C\C1=C2\N[C@@](C)([C@@H]3[NH+]=C(\C(C)=C4/[NH+]=C(/C=C5\[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O</smiles> is A precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of hydrogenobyrinic acid a,c-diamide(4-). It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>C1=CC(=CC=C1/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.
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)c1ccc2ccccc2c1</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-naphthoic acid.. It has the role of mouse metabolite. Its functional parent is 2-naphthoic acid. It is also related to or classified as acyl-CoA .
The molecule <smiles>O(S([O-])(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS([O-])(=O)=O)O)NS([O-])(=O)=O)O</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy group, both sulfate groups and sulfamic acid group of HP_dp02_0009. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion . It is also related to or classified as organic sulfamate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of octanoic acid (caprylic acid); believed to block adipogenesis. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a fatty acid anion 8:0 and a straight-chain saturated fatty acid anion. It is a conjugate base of an octanoic acid.
The molecule <smiles>COC(=O)C1=C2Nc3ccccc3[C@@]22CCN3CC(=O)C[C@](C1)([C@H](C)O)[C@@H]23</smiles> is Baloxine. It is also related to or classified as alkaloid . It is also related to or classified as methyl ester .
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A rutinoside consisting of cyanidin having the rutinosyl group at the 3-position. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-rutinoside betaine.  It is also related to or classified as rutinoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as benzenes, disaccharide derivative.
The molecule <smiles>CCCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)O</smiles> is a member of the class of indoles that is 1H-indole which is substituted by a propyl group at position 3 and by a sulfomethyl group at position 5. It is a member of indoles and an organosulfonic acid.
The molecule <smiles>O(C1=CC(CCC)=CC(OC)=C1O)C</smiles> is 2,6-Dimethoxy-4-propylphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O</smiles> is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a pelargonidin.
The molecule <smiles>C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C</smiles> is Carnosifloside VI.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC1=C(CCO1)SC(=O)C</smiles> is a member of the class of dihydrofurans that is 4,5-dihydrofuran substituted at positions 2 and 3 by methyl and thioacetoxy groups respectively. It has a role as a flavouring agent. It is a thioacetate ester and a dihydrofuran.
The molecule <smiles>CCCCCC/C=C/C=C/CCCCCCCC(=O)O</smiles> is an octadeca-9,11-dienoic acid having 9-trans,11-trans-stereochemistry. It has a role as an apoptosis inducer, an antineoplastic agent, an anti-inflammatory agent, an antiatherogenic agent, a bacterial xenobiotic metabolite and a human metabolite.
The molecule <smiles>Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1</smiles> is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has the role of dopaminergic antagonist. It has the role of antiemetic. It is also related to or classified as benzimidazoles, heteroarylpiperidine.
The molecule <smiles>C(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N</smiles> is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a disaccharide consisting of alpha-D-glucosyl and alpha-D-galactosyl residues linked (1->4). It is an alpha-D-galactoside and a disaccharide derivative.
The molecule <smiles>Oc1ccc(c(Cl)c1)-c1ccccc1</smiles> is 2-Chloro-4-biphenylol.  It is also related to or classified as organochlorine compound . It is also related to or classified as biphenyls.
The molecule <smiles>Oc1cc(O)c2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1</smiles> is A  hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively. It has the role of plant metabolite. Its functional parent is aurone. It is a conjugate acid of aureusidin-6-olate. It is also related to or classified as hydroxyaurone.
The molecule <smiles>O=C/1N(O)C(=O)C(CC(C)C)=N\C1=C/C(C)C</smiles> is Flutimide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)N1C=CC(=O)NC1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. Its functional parent is 3'-UMP. It is a conjugate acid of 2'-deoxyuridine 3'-monophosphate(2-). It is also related to or classified as deoxyuridine phosphate, pyrimidine 2'-deoxyribonucleoside 3'-monophosphate.
The molecule <smiles>CC(C)c1ccc(C(O)=O)c(O)c1O</smiles> is 2,3-dihydroxy-p-cumic acid. Its functional parent is p-cumic acid. It is a conjugate acid of 2,3-dihydroxy-p-cumate. It is also related to or classified as dihydroxybenzoic acid.
The molecule <smiles>C#CC(NC(C1=CC(=CC(=C1)Cl)Cl)=O)(C)C</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has the role of herbicide. It has the role of agrochemical.  It is also related to or classified as dichlorobenzene . It is also related to or classified as terminal acetylenic compound . It is also related to or classified as benzamides.
The molecule <smiles>C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)[C@@H](C4=CC5=C(C=C4)OCO5)O</smiles> is a lignan isolated from the leaves Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
The molecule <smiles>OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. Its functional parent is triacontanoic acid. It is a conjugate acid of omega-hydroxytriacontanoate. It is also related to or classified as omega-hydroxy-ultra-long-chain fatty acid . It is also related to or classified as straight-chain fatty acid.
The molecule <smiles>O=C1N([C@H](C(=O)N([C@H]1C(C)C)C)C)C</smiles> is Cyclo-(N-MeVal-N-MeAla). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](OC(=O)C)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(C4=CC=C(O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C=C4)=CC(=O)C3=C(O)C2)COC(=O)C</smiles> is Apigenin 7-(4'',6''-diacetylalloside)-4'-alloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O</smiles> is a member of the class of anthracyclines that is beta-rhodomycin lacking the phenolic hydroxy group at position 11. It is an aminoglycoside, an anthracycline, a deoxy hexoside, a monosaccharide derivative, a polyphenol and a member of p-quinones. It is a tautomer of an 11-deoxy-beta-rhodomycin zwitterion.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins A that is prosta-5,8(12),13,17-tetraen-1-oic acid carrying oxo and hydsroxy substituents at positions 9 and 15 respectively (the 5Z,13E,15S,17Z-stereoisomer). It has a role as a rat metabolite and a xenobiotic metabolite. It is a prostaglandins B and a secondary alcohol. It is a conjugate acid of a prostaglandin B3(1-).
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(O)C3OC)C4=CC(O)=C(OC)C=C4)CO</smiles> is Isolimocitrol 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1C=2OC3C(=O)C(=C(O)C(C3(C(=O)O)CC2C(=O)C=4C1=C(O)C=CC4)OC)C(=O)CC</smiles> is Mutaxanthene A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylserine 34:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
The molecule <smiles>CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2)O)O)O</smiles> is a beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.
The molecule <smiles>C1(C[C@@H](CC(=C1/C=C/C(=C/C=C/C(=C/C=C\C=C(/C=C/C=C(/C=C/[C@@H]2C(C)(CC(C=C2C)=O)C)\C)\C)/C)/C)C)O)(C)C</smiles> is 3-cis-hydroxy-beta,epsilon-caroten-3'-one.  It is also related to or classified as secondary alcohol . It is also related to or classified as enone . It is also related to or classified as carotenone.
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(C=O)O</smiles> is trication of streptomycin arising from protonation of the guanidino and secondary amino groups. It is a conjugate acid of a streptomycin.
The molecule <smiles>CC(C)(C=O)[C@H](C(=O)O)O</smiles> is the 4-dehydro derivative of (R)-pantoic acid. It is a 2-hydroxy monocarboxylic acid and an aldehyde. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-dehydropantoate.
The molecule <smiles>C1=CC2=C(C=C1Cl)NC(=O)O2</smiles> is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazol-2-ol in which the hydrogen atom at position 5 is substituted by chlorine. A centrally acting muscle relaxant with sedative properties, it is used for the symptomatic treatment of painful muscle spasm. It has a role as a muscle relaxant and a sedative. It is a member of 1,3-benzoxazoles, an organochlorine compound and a heteroaryl hydroxy compound.
The molecule <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(O)=C6OC)(C)C</smiles> is Neoacrimarine B. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion 28:0 and an ultra-long-chain fatty acid anion. It is a conjugate base of a 2-hydroxyoctacosanoic acid.
The molecule <smiles>CN1C(=O)N(C(=O)C2=C1C=CC(=C2)C(=O)C1=C(O)CCCC1=O)C1=C(C)C=CC=C1C</smiles> is A member of the class of quinazolines that is 1-methylquinazoline-2,4(1H,3H)-dione substituted by 2,6-dimethylphenyl and 2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl groups at positions 3 and 6, respectively. It is a HPPD inhibitor and a selective herbicide used for the weed control in Sorghum crops. It has the role of herbicide. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is also related to or classified as enol .    It is also related to or classified as enone . It is also related to or classified as quinazolines, methylbenzene, cyclohexenones, aromatic ketone.
The molecule <smiles>O(C(=O)C1C(CCCC1)C(OCCCCCCCCC)=O)C(CCCC)CCC</smiles> is 1,2-Cyclohexanedicarboxylic acid, nonyl 4-octyl ester. It is also related to or classified as carboxylic ester .
The molecule <smiles>[H][C@@]12[C@H](CC[C@@]1(C)[C@H](O)CCC2=C)CC(C)(C)O</smiles> is oppsit-4(15)-ene-1beta,11-diol. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.