mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC1(C(C[C@@H](O)C=C1C)(C)C)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(/C(=O)CC=2C(C[C@H](O)CC2C)(C)C)\COC(=O)CCCCCCCCCCCC)\C</smiles> is 6'-Hydroxysiphonaxanthin ester/ 6'-Hydroxysiphonaxanthin dodecenoate/ 6'-Hydroxysiphonaxanthin 19-(trans-delta2-dodecenoate). It is also related to or classified as xanthophyll .
The molecule <smiles>O1C(C(O)C(=O)C=2C1=CC(OC)=CC2O)C3=CC=C(O)C=C3</smiles> is Folerogenin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>Oc1cc(O)c2C(=O)CC(Oc2c1)c1cc(O)c(O)c(O)c1</smiles> is A pentahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3', 4' and 5'. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as pentahydroxyflavanone . It is also related to or classified as 3',5'-dihydroxyflavanone .
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid. It derives from a coenzyme A and a phenylglyoxylic acid. It is a conjugate acid of a phenylglyoxylyl-CoA(4-).
The molecule <smiles>OCCN(CCO)CC(O)=O</smiles> is A  bicine that is a Good's buffer substance, pKa = 8.35 at 20 degreeC. It is a conjugate acid of [bis(2-hydroxyethyl)amino]acetate. It is also related to or classified as bicine.
The molecule <smiles>OC(=O)C1CCC(=O)C=C1</smiles> is A cyclohexenecarboxylic acid that is 4-oxocyclohexanecarboxylic acid carrying a double bond at position 2. Its functional parent is 4-oxocyclohexanecarboxylic acid. It is a conjugate acid of 4-oxocyclohex-2-ene-1-carboxylate. It is also related to or classified as cyclohexenecarboxylic acid, 5-oxo monocarboxylic acid, cyclohexenones.
The molecule <smiles>CC1=CC(=CC2=C1C(C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)=O)OC</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at positions 1, chloro groups at positions 2 and 4, methoxy groups at positions 3 and 6 and a methyl group at position 8. It has the role of fungal metabolite.   It is also related to or classified as organochlorine compound . It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>[C@]12([C@@H]([C@](O[C@]3(O1)[C@H]([C@H](O[C@]3(CC2=O)C)C)C(=O)OC)([C@H](C)/C=C(\C)/C=C/C(=C/4\C(NCC4=O)=O)/O)[H])C)[H]</smiles> is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl ester of nocamycin E. It has the role of antibacterial agent. It has the role of bacterial metabolite. Its functional parent is nocamycin E. It is a conjugate acid of nocamycin I(1-).  It is also related to or classified as methyl ester .  It is also related to or classified as enol . It is also related to or classified as tetramic acids, organic heterotricyclic compound, spiroketal, gamma-lactam, olefinic compound.
The molecule <smiles>[H][C@]12C[C@]3(C)CC=C[C@]3(C)[C@@]1([H])C[C@@]1(C)CC[C@]3(C)CC[C@H](C(C)C)[C@@]3([H])[C@]21[H]</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=C(O)C=C(O)C=C4)CO</smiles> is Stepposide. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O\C(C([O-])=O)=C(Cl)\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1</smiles> is (2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2-hydroxy-6-oxoocta-2,4,7-trienoate. Its functional parent is octa-2,4,7-trienoate. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C\CCCCCC</smiles> is A 7-tricosene in which the double bond at position 7 has trans-configuration. It is also related to or classified as 7-tricosene .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 18-hydroxyoctadecanoic acid. It is a conjugate acid of oscr#32(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of uridine 5'-monophosphate(2-). It is also related to or classified as uridine 5'-phosphate, pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>[Cl-].[H][C@@]1(C[C@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5C[C@H]2[NH+](CC[C@@]31c45)CC1CC1)[C@](C)(O)C(C)(C)C</smiles> is the hydrochloride salt of buprenorphine. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It has the role of kappa-opioid receptor agonist. It has the role of delta-opioid receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O</smiles> is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. Its functional parent is dauricine.  It is also related to or classified as phenols . It is also related to or classified as bisbenzylisoquinoline alkaloid, aromatic ether, tertiary amino compound.
The molecule <smiles>O1CC(O)(C2=C(O)C=C(OC)C=C2)C(=O)C3=C1C=C(O)C=C3</smiles> is 4'-Methoxy-2',3,7-trihydroxyisoflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(OC)CC(NC1=CC=C(C=O)C=C1)C(O)/C=C/C(O)C</smiles> is Obscurolide-C2 methyl ester. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a D-glucitol.
The molecule <smiles>[H]C([H])([H])Cl</smiles> is A one-carbon compound that is methane in which one of the hydrogens is replaced by a chloro group. It has the role of mutagen. It has the role of marine metabolite. It has the role of refrigerant. It is also related to or classified as chloromethanes, methyl halides.
The molecule <smiles>CC1=CC(=C(C2=C1C(C3=C(C(=C(C(=C3O2)Cl)O)Cl)O)=O)Cl)O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has the role of lichen metabolite.  It is also related to or classified as organochlorine compound . It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>O(C=1C(=CC(=CC1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C1=CC(=O)OC1</smiles> is A cardenolide glycoside that consists of strophanthidin having a digitoxosyl group attached at position 3. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is strophanthidin. It is also related to or classified as steroid aldehyde, digitoxoside, 14beta-hydroxy steroid, cardenolide glycoside, 5beta-hydroxy steroid, monosaccharide derivative, steroid lactone.
The molecule <smiles>O=C1C2=C(C=3C(=CC(=C4C3[C@@]1(OC4=O)C)O)/C=C/C=C/C(O)C(O)C)C[C@@H](CO)OC2</smiles> is 5',6'-dihydroxyacetosellin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-18-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-18-hydroxyoctadec-2-enoic acid. It is a conjugate acid of oscr#31(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O1[C@H]2[C@H]([C@H]([C@@H]1N3C(NC(C=C3)=O)=O)O)O[C@@H](C[C@H]2OP(=O)(O)O)C(=O)O</smiles> is an N-glycosyl compound with formula C12H15N2O11P that is a common intermediate in the biosynthesis of nikkomycins and polyoxins by bacteria. It has the role of bacterial metabolite. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as N-glycosyl compound .  It is also related to or classified as secondary alcohol . It is also related to or classified as monoalkyl phosphate, 5-hydroxy monocarboxylic acid, pyrimidone, furopyran.
The molecule <smiles>[H+].[Cl-].Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1</smiles> is A 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has the role of radiosensitizing agent. It has the role of anticoronaviral agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of antiviral drug. It has the role of EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as hydrochloride.
The molecule <smiles>O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CCOP(OCC)(OC1=CC=CC=C1)=S</smiles> is phosphorothioic acid, O,O-diethyl O-phenyl ester. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C=C(C=C3)O)OC2=O)[O-])O)C</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of 8-desmethylnovobiocic acid. It is a conjugate base of an 8-desmethylnovobiocic acid.
The molecule <smiles>O(C=1C=CC(=C(C1Br)Br)Br)C=2C=CC(=CC2Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether.
The molecule <smiles>[H][C@@]12c3ccc(O)cc3OC[C@]1(O)Cc1cc(O)c(O)cc21</smiles> is A organic heterotetracyclic compound that is a red pigment obtained from the wood of Caesalpinia echinata (Brazil-wood) or Caesalpinia sappan (sappan-wood). It has the role of antioxidant. It has the role of biological pigment. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite. It has the role of histological dye. It is also related to or classified as tertiary alcohol . It is also related to or classified as catechols . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is 17-hydroxymargaric acid. It is a conjugate acid of oscr#30(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O</smiles> is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid IIB; major species at pH 7.3. It is a conjugate base of a lipid IIB.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C3=C(O/C(/C3=O)=C/C4=CC(OC)=C(OC)C(OC)=C4)C=C(O)C2C)C</smiles> is 6-Hydroxy-5-methyl-3',4',5'-trimethoxyaurone-4-O-alpha-L-rhamnopyranoside. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has the role of drug metabolite. It has the role of human metabolite. It has the role of fundamental metabolite. Its functional parent is uracil. It is also related to or classified as uridines.
The molecule <smiles>O\C(C([O-])=O)=C(Cl)/C=C\C(=O)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> is (2E,4Z)-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate. It has the role of mouse metabolite. Its functional parent is octa-2,4-dienoate. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>C1C2(CC3CC(CC1C3)C2)C4=C(C=CC(=C4)C5=CC=C6C(=C5)C=CC(=C6)C(=O)O)OC</smiles> is A naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has the role of non-steroidal anti-inflammatory drug. It has the role of dermatologic drug. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. Its functional parent is CD437. It is also related to or classified as monocarboxylic acid, naphthoic acid, adamantanes.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is triacontapentaenoic acid having five double bonds located at positions 15, 18, 21, 24 and 27 (the 15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontapentaenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate.
The molecule <smiles>CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I</smiles> is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. It has the role of xenobiotic. It has the role of radioopaque medium. It has the role of environmental contaminant. It is also related to or classified as organoiodine compound . It is also related to or classified as hexol . It is also related to or classified as benzenedicarboxamide .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=C(O)C=CC(O)=C4)CO</smiles> is Coccinoside B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12</smiles> is an indole compound having a 2-(dimethylamino)ethyl group at the 3-position and a (pyrrolidin-1-ylsulfonyl)methyl group at the 5-position. It has the role of non-steroidal anti-inflammatory drug. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent.  It is also related to or classified as tertiary amine . It is also related to or classified as sulfonamide . It is also related to or classified as indoles.
The molecule <smiles>O1CC(C2=C(OC)C=C(O)C=C2)C(=O)C=3C1=CC(O)=CC3O</smiles> is Isoferreirin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C/C1=CC=C(C(=C1)OC)OC)\C=2C=C(C=C(C2)O)O</smiles> is 4'-O-methylisorhapontigenin. It is also related to or classified as ether . It is also related to or classified as stilbenoid.
The molecule <smiles>O(C(=O)[C@@H](CCCCCCCCCCCCCC)[C@H](CC(O)=O)C(O)=O)C</smiles> is Rangiformic acid.  It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C</smiles> is the parent member of the class of aplysiatoxins. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a carcinogenic agent, a cyanotoxin, a protein kinase C agonist, a marine metabolite and an algal metabolite. It is a member of aplysiatoxins, a cyclic hemiketal, an ether, a secondary alcohol, a bromophenol, an organic heterotricyclic compound and a spiroketal.
The molecule <smiles>CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> is A dimeric, non-ionic, water-soluble, radiographic contrast agent, used particularly in coronary angiography. It has the role of radioopaque medium. It is also related to or classified as organoiodine compound .
The molecule <smiles>C=1(C=CC(=CC1)O)C=2C=NC(=C(N2)CC=3C=CC=CC3)NC4(CC5=CC=CC=C5)C(OO4)=O</smiles> is A member of the class of oxidized luciferins that is obtained via formal oxidative cleavage of Renilla luciferin. It has the role of oxidized luciferins. Its functional parent is Renilla luciferin.  It is also related to or classified as phenols . It is also related to or classified as organic peroxide, aromatic amine, pyrazines, secondary amino compound.
The molecule <smiles>O1CC(CC=2C1=CC(O)=C(OC)C2)C3=C(O)C=C(OC)C=C3</smiles> is 2',7-Dihydroxy-4',6-dimethoxyisoflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C=2C(OC)=C(OC)C(OC)=C(OC)C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> is 5-Hydroxy-7,2',3',4',5'-pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1C2=C(O)C3=C(C4=C(O)C(=C(CC(=O)C)C=C4CC3)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is KS-619-1. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is (2E)-9-hydroxynon-2-enoic acid. It is a conjugate acid of oscr#3(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O1[C@@H]([C@H]([C@H]([C@@H]1N2C(NC(C=C2)=O)=O)O)OC(=C)C(=O)O)COP(=O)(O)O</smiles> is A uridine 5'-phosphate that is UMP in which the hydroxy hydrogen at position 3 has been replaced by an enolpyruvyl group. It has the role of bacterial metabolite. Its functional parent is uridine. It is also related to or classified as uridine 5'-phosphate, pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>C12=CC=C(C=C1CC[C@@](O2)([C@H](C[NH2+]C[C@@H]([C@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F</smiles> is an organic cation obtained by protonation of the secondary amino function of (R,S,S,S)-nebivolol. It is a conjugate acid of (R,S,S,S)-nebivolol. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O</smiles> is zwitterionic form of L-threo-3-phenylserine arising from transfer of a proton from the carboxy to the alpha-amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C(N[C@@H](C)C([O-])=O)CCCCCCCCCCCCCCC</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-palmitoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-) . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O=C1O[C@@](C(=O)O)([C@H](C(=O)O)CCCCCCCCCCOC(=O)C)CC1</smiles> is Spiculisporic acid E. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC1=C(C=C2C=CC(=C(C2=N1)F)F)OC3=C(C(=CC=C3)F)C(C)(C)O</smiles> is a member of the class of quinolines that is quinoline substituted by a methyl group, 3-fluoro-2-(2-hydroxypropan-2-yl)phenoxy group, fluoro group and fluoro group at positions 2, 3, 7 and 8, respectively. It is a fungicide being developed by Nippon-Soda Co. Ltd (Japan) which has stable efficacy against a wide range of plant diseases, such as gray mold, scab and rice blast. It has a role as a fungicide. It is a member of quinolines, an organofluorine compound, an aromatic ether and a member of benzyl alcohols.
The molecule <smiles>O1[C@@H](CC(=O)C=2C1=CC(OC)=CC2O)C3=CC(O)=CC(O)=C3</smiles> is Blumeatin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CC[C@@]34CC[C@@H](C[C@@]3([H])[C@]11CCC[C@H]2CNC1)[C@@H](C)C4</smiles> is atidane. It is also related to or classified as diterpene alkaloid, terpene alkaloid fundamental parent.
The molecule <smiles>CCCCCC(C1=C(C=C2C(C(C3=C(C=C(C=C3O)OC)C2=O)=O)=C1O)O)=O</smiles> is 2-hexanoyl-1,3,8-trihydroxy-6-methoxy-anthraquinone. It is also related to or classified as polyketide . It is also related to or classified as trihydroxyanthraquinone.
The molecule <smiles>[C@@]12([C@@H](CC[C@@]([C@@]1([C@H](CC2)CC(C)=C)[H])(O)C)O)C</smiles> is A sesquiterpenoid that is (+)-homalomenol A in which the double bond of the 2-methylpropen-1-yl group has migrated from the 1-2 position to the 2-3 position. It has the role of plant metabolite. It is also related to or classified as diol .  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 sesquiterpenoid, carbobicyclic compound, olefinic compound.