mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1(C(=NSN1)OC[C@H](C[NH2+]C(C)(C)C)O)N2CCOCC2</smiles> is (S)-timolol(1+). It is a conjugate acid of (S)-timolol (anhydrous). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>N[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(O)=O</smiles> is A bromoamino acid that is L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group. It has the role of antithyroid drug. It has the role of human xenobiotic metabolite. It is also related to or classified as bromoamino acid, dihalogenated L-tyrosine, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=C(C=CC=C1)CNC(CN2C(=NC=C2)[N+]([O-])=O)=O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2-nitroimidazol-1-yl)acetic acid with the aromatic amino group of benzylamine. Used for treatment of Chagas disease. It has the role of antiprotozoal drug.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as imidazoles, C-nitro compound.
The molecule <smiles>S1C2=NC(=C1)C(=O)N[C@H](C(=O)N3[C@H](C=4SC=C(C(N[C@H](C(N5[C@H](C(N[C@H]2C(C)C)=O)CCC5)=O)CC6=CC=C(O)C=C6)=O)N4)CCC3)CCSC</smiles> is Aestuaramide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O</smiles> is 3,4-phenanthrenediyl bissulfate. Its functional parent is phenanthrene-3,4-diol. It is also related to or classified as phenanthrenediyl bissulfate.
The molecule <smiles>[N+]1(CCOCC1)(C)[O-]</smiles> is A morpholine N-oxide resulting from the oxidation of the amino group of N-methylmorpholine. It is also related to or classified as morpholine N-oxide.
The molecule <smiles>C1[C@@H](NC(=N1)C(=O)C2=CNC3=CC=CC=C32)C4=CNC5=C4C=CC(=C5)Br</smiles> is a member of the class of imidazolines that is 4,5-dihydro-1H-imidazole which is substituted by a 1H-indole-3-carbonyl group at position 2 and a 6-bromo-1H-indol-3-yl group at position 4S. It is a bisindole alkaloid isolated from the marine sponge, Spongosorites sp. It has a role as an antineoplastic agent and a marine metabolite. It is a bromoindole, a bisindole alkaloid, a member of imidazolines and an aromatic ketone.
The molecule <smiles>[Cl-].CC(C[N+](C)(C)C)OC(N)=O</smiles> is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has the role of muscarinic agonist. It is also related to or classified as carbamate ester, chloride salt, quaternary ammonium salt.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Clematin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)CC(N)C(O)=O</smiles> is A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isobutyl group. It has the role of Daphnia magna metabolite. It is a conjugate acid of leucinate.  It is also related to or classified as alpha-amino acid . It is also related to or classified as branched-chain amino acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is 5alpha-androstane-3beta,17beta-diol having a single beta-D-glucuronic acid residue attached at position 17. Its functional parent is 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(C(=C(C2=O)N3C=NC4=CC=CC=C43)NS(C5=CC=C(C=C5)[N+]([O-])=O)(=O)=O)=O</smiles> is AUTEN-67. It has the role of autophagy inducer. It has the role of geroprotector. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane containing 24 carbon atoms. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>CCCCC(C)CCCCCC(C)CCCCCCCCCC(C)CC(O)=O</smiles> is A methyl-branched fatty acid that is tricosanoic acid substituted by a methyl group at positions 3, 13 and 19. It has the role of Aspergillus metabolite. It has the role of human metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as fatty acid 26:0 . It is also related to or classified as very long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#24 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 the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#24. Its functional parent is (3R)-3,14-dihydroxymyristic acid. It is a conjugate acid of bhos#24(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](CCCCCCCC[C@@H]([C@H](C)N)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C</smiles> is A fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent. It has the role of Aspergillus metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as fumonisin .  It is also related to or classified as diester . It is also related to or classified as primary amino compound.
The molecule <smiles>CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2</smiles> is Heteratisine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>[Xe]</smiles> is xenon atom. It is also related to or classified as noble gas atom, p-block element atom.
The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)[C@H]1C(=O)O</smiles> is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has S configuration. While (S)-ketorolac is a COX1 and COX2 inhibitor, both enantiomers exhibit analgesic effects. Racemic ketorolac, known simply as ketorolac, is used (mainly as the tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-steroidal anti-inflammatory drug. It is an enantiomer of a (R)-ketorolac.
The molecule <smiles>[H]O[Mn]([O-])(=O)=O</smiles> is A manganese oxoanion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a conjugate acid of manganate. It is also related to or classified as manganese oxoanion, monovalent inorganic anion.
The molecule <smiles>O1C(C2=CC(OC)=C(OC)C(OC)=C2)=CC(=O)C=3C1=CC=CC3</smiles> is 3',4',5'-Trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCC(=S)SCC(=O)c1ccc(OC)cc1</smiles> is the thioester formed between dithiobutyric acid and 1-(4-methoxyphenyl)-2-sulfanylethanone. It is also related to or classified as dithioester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.
The molecule <smiles>[NH3+][C@@H](C[n+]1ccc(O)c([O-])c1)C([O-])=O</smiles> is an aromatic amino-acid zwitterion arising from deprotonation of the carboxy and 3-hydroxy groups asell as protonation of the amino group of the cationic 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of 3-(3,4-dioxidopyridinium-1-yl)-L-alanine(1-). It is also related to or classified as aromatic amino-acid zwitterion .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#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 the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#22. Its functional parent is (3R)-3,13-dihydroxytridecanoic acid. It is a conjugate acid of bhos#22(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCCCC(OC)=O</smiles> is A tensyuic acid that is itaconic acid which has been substituted at position 3 by a 7-(methoxycarbonyl)heptanyl group. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as tensyuic acid, dicarboxylic acid.
The molecule <smiles>[H]C(C)=CCC(=O)C(O)=O</smiles> is 2-oxohex-4-enoic acid. Its functional parent is hex-4-enoic acid. It is a conjugate acid of 2-oxohex-4-enoate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-]</smiles> is a benzoxadiazole that is 2,1,3-benzoxadiazole which is substituted at position 4 by chlorine and at position 7 by a nitro group. It has a role as a fluorescent probe, a fluorochrome, an EC 3.6.1.3 (adenosinetriphosphatase) inhibitor and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is a benzoxadiazole, a C-nitro compound and an organochlorine compound.
The molecule <smiles>OC(CCC(O)CCCCCC)CCCCCCCC(O)=O</smiles> is 9,12-dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O(P(OP(O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)(O)=O)(O)=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is A polyprenyl phospho oligosaccharide that consists of a alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>O(C(=O)CCCC(C)C)C</smiles> is Methyl 5-methylhexanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>Nc1ccc(O)c(c1)C(O)=O</smiles> is A monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. It has the role of non-steroidal anti-inflammatory drug. Its functional parent is salicylic acid. It is a conjugate acid of mesalaminate(1-).     It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, monohydroxybenzoic acid, amino acid, aromatic amine.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#20 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 the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#20. Its functional parent is (3R)-3,12-dihydroxylauric acid. It is a conjugate acid of bhos#20(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCC(C(=C)C(O)=O)C(OC)=O)CCC(OC)=O</smiles> is A tensyuic acid that is tensyuic acid B in which the non-conjugated carboxy group has been converted to the corresponding methyl ester. The (+)-isomer, isolated from Aspergillus niger FKI-2342. It has the role of Aspergillus metabolite. Its functional parent is tensyuic acid B.  It is also related to or classified as methyl ester . It is also related to or classified as tensyuic acid.
The molecule <smiles>O[C@@H]1[C@H](Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c3ccc(O)c(O)c3)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has the role of antioxidant. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as dihydroflavonols . It is also related to or classified as biflavonoid.
The molecule <smiles>OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45</smiles> is benzo[a]pyrene diol epoxide I. It has the role of intercalator. It is also related to or classified as epoxide .
The molecule <smiles>O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(CC1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)CCC(O)=O</smiles> is 4-[(3-Carboxypropanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>OC1C(O)C=2C=3C(C1O)=CC=CC3C=CC2C4=CC=C(O)C=C4</smiles> is (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)[O-])C(=O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a violaceinic acid.
The molecule <smiles>C(\C=C/CCCCCCCC(=O)O)=C/C(C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid which is substituted at position 13 by a hydroperoxy group. It is a conjugate acid of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate. It is also related to or classified as hydroperoxyoctadecatrienoic acid.
The molecule <smiles>O[C@H]1[C@H](O)[C@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is A D-fructofuranose 1,6-bisphosphate(4-) that is the  conjugate base of alpha-D-fructofuranose 1,6-bisphosphate. It is also related to or classified as D-fructofuranose 1,6-bisphosphate(4-) .
The molecule <smiles>[O-]C(=O)[C@H](CCCNC(=[NH2+])N)NC(=[NH2+])N</smiles> is major species at pH 7.3.  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>CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12</smiles> is trimethylamine in which hydrogen atoms attached to different methyl groups are substituted by 1-naphthyl and 4-tert-butylphenyl groups. It is an inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, and is used as its hydrochloride salt for treatment of dermatological fungal infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor. It has the role of antifungal drug.  It is also related to or classified as tertiary amine . It is also related to or classified as naphthalenes.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>[Mn+3]</smiles> is manganese(3+).  It is also related to or classified as monoatomic trication . It is also related to or classified as manganese cation.
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)OP(=O)(O)O)N=C(N)N)O)N=C(N)N)O)(CO)O</smiles> is a scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position. It derives from a streptidine. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate zwitterion.
The molecule <smiles>[O-]C(=O)[C@H](C(C)C)NC(=[NH2+])N</smiles> is major species at pH 7.3. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>O=C1C2=C(NC=3C1=CC=CC3)C=C4C(NC=5C(C4=O)=CC=CC5)=C2</smiles> is Quinacridone. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>C(\C=C/CCCCCCCC(=O)[O-])=C/C(C/C=C\CC)OO</smiles> is A hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as hydroperoxyoctadecatrienoate.
The molecule <smiles>C([C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)O[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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O</smiles> is A glycotetraosylceramide Having N-acetyl-beta-D-galactosaminyl-(1->3)-[N-acetyl-beta-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)]-beta-D-glucosyl as the glycotetraosyl component and which is acylated on the amino group by a tetracosanoyl group. A leukaemia-associated antigen with an unusual branching structure. It has the role of antigen. Its functional parent is tetracosanoic acid. It is also related to or classified as glycotetraosylceramide.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is a trisaccharide derivative and a xylosylgalactoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine.
The molecule <smiles>CC(C[N+](C)(C)C)OC(N)=O</smiles> is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has the role of muscarinic agonist.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as carbamate ester.
The molecule <smiles>OC1(CCC(CC1)C(C)=C)C</smiles> is A member of the class of terpineols that is cyclohexanol carrying additional methyl and propenyl substituents at positions 1 and 4 respectively. It has the role of volatile oil component. It has the role of fragrance. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol . It is also related to or classified as terpineol.
The molecule <smiles>OC(CCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is (S)-[8]-Gingerol.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-hydroxy ketone.
The molecule <smiles>O1OC\2CC1C(/C2=C/C(OO)CCCC(O)=O)C/C=C/CCCCC</smiles> is 5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid. It is also related to or classified as hydroperoxy polyunsaturated fatty acid .
The molecule <smiles>O(C1OC=C(C2C1C(CC2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO</smiles> is Deoxyloganic acid. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>Fc1c[nH]c(=O)[nH]c1=O</smiles> is A nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has the role of radiosensitizing agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of immunosuppressive agent. It has the role of environmental contaminant. Its functional parent is uracil. It is also related to or classified as organofluorine compound . It is also related to or classified as nucleobase analogue.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#18 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 the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#18. Its functional parent is (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of bhos#18(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C(CCC(C(=C)C(O)=O)C(O)=O)CCC(OCC)=O</smiles> is A tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has the role of antibacterial agent. It has the role of Aspergillus metabolite.  It is also related to or classified as ethyl ester . It is also related to or classified as tensyuic acid, dicarboxylic acid.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(C(=O)[O-])O</smiles> is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid It derives from a L-glutamate(1-). It is a conjugate base of a 4-hydroxy-L-glutamic acid. It is a conjugate acid of a 4-hydroxy-L-glutamate(2-).
The molecule <smiles>[H][C@]12C[C@]3(C)C4=CC(=O)O[C@]([H])([C@@](C)(O)CS(C)(=O)=O)[C@]44O[C@@H]4[C@@]4([H])OC(=O)[C@@](C)([C@@]1([H])O2)[C@@]34[H]</smiles> is A  diterpenoid that is a  organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. It has the role of metabolite. It is also related to or classified as delta-lactone . 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 epoxide . It is also related to or classified as sulfone . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterohexacyclic compound.
The molecule <smiles>[H]C(=O)C1C2CC(O)CCC2(C)C2CCC3(C)C(CCC3([H])C(C)CCCC(C)C)C12O</smiles> is astropectenol A. It has the role of animal metabolite. It has the role of marine metabolite.   It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as steroid aldehyde, C27-steroid.
The molecule <smiles>[O-]S(=O)(=O)Oc1c(OS([O-])(=O)=O)c2ccccc2c2ccccc12</smiles> is 9,10-phenanthrenediyl bissulfate. Its functional parent is phenanthrene-9,10-diol. It is also related to or classified as phenanthrenediyl bissulfate.