mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCC#CCC#CCC#CCCCC(=O)O</smiles> is a C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions. It has a role as an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor. It is a polyunsaturated fatty acid, an icosanoid, a long-chain fatty acid and an acetylenic fatty acid.
The molecule <smiles>COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A glycosyloxyflavone that is luteolin substituted by a methoxy group at position 6 and an alpha-L-rhamnosyl moiety at position 7 via a glycosidic linkage. Its functional parent is luteolin. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC(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 14-hydroxytetradecanoic acid (14-hydroxymyristic 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 14-hydroxymyristic acid. It is a conjugate acid of oscr#24(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C1(CC1)C(=O)OC[C@]2([C@]3([C@@]([C@@]4([C@](OC5=C([C@@H]4O)C(OC(=C5)C=6C=NC=CC6)=O)([C@H](C3)O)C)[H])(CC[C@@H]2OC(=O)C7CC7)C)[H])C</smiles> is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has the role of TRPV channel modulator. It has the role of insecticide. It has the role of agrochemical.  It is also related to or classified as secondary alcohol . It is also related to or classified as pyridines, organic heterotetracyclic compound, cyclopropanecarboxylate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O</smiles> is a glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
The molecule <smiles>COc1cc2C=C(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C(=O)c3c(ccc(c1O)c23)-c1ccccc1</smiles> is Haemocorin. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C[NH+]1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1</smiles> is the ammonium ion resulting from the protonation of the amino group of scopolamine. It is a conjugate acid of scopolamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8CC(=O)OC8)O)C)O)C)C)C)O)O</smiles> is a cardanolide glycoside that is the 20,22-dihydro derivative of digoxin. It has a role as a metabolite. It derives from a digoxin.
The molecule <smiles>OC=1C=2C=3C(=C(C=CC3C=CC2)C4=CC=C(O)C=C4)C(=O)C1O</smiles> is Musanolone E. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC(O)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of the omega-hydroxy group of 16-hydroxyhexadecanoic acid (16-hydroxypalmitic acid) with beta-D-glucose. Its functional parent is 16-hydroxyhexadecanoic acid. It is a conjugate acid of 16-(beta-D-glucopyranosyloxy)hexadecanoate. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C1=C(C(=CC(=C1CC(=O)O)O)O)O</smiles> is A benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. It is a conjugate acid of 2,4,5-trihydroxyphenylacetate. It is also related to or classified as benzenetriol, phenylacetic acids.
The molecule <smiles>O=C(NCCCC([O-])=O)CCCCCCC/C=C\CCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of N-oleoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-gamma-aminobutyrate .
The molecule <smiles>[H][N+](CCO)(CCO)CC([O-])=O</smiles> is A bicine that is amino acetate in which the nitrogen atom is substituted by 2 (2-hydroxyethyl)- groups. It is a conjugate acid of [bis(2-hydroxyethyl)amino]acetate. It is also related to or classified as bicine.
The molecule <smiles>[O-]C(=O)[C@H](CS)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=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC(=CC6C5C4)C(C=C)(C)C)C)C)O[C@@H]1C(O)(C)C</smiles> is (2R,4bS,6aS,12bS,12cR)-9-isopentenylpaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCC\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)-14-hydroxytetradec-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)-14-hydroxytetradec-2-enoic acid. It is a conjugate acid of oscr#23(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C=1(C(=CC(=C(C1O)C)O)CC(CC(C)O)=O)C=O</smiles> is A dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined). 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 dihydroxybenzaldehyde . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=CCCC(C)=O</smiles> is A terpene ketone in which a (9E,13E)-geranylgernayl group is bonded to one of the alpha-methyls of acetone (it is a mixture of 5E- and 5Z-geoisomers in a 3:2 ratio). It has the role of anti-ulcer drug. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of nephroprotective agent. It has the role of cardioprotective agent. It has the role of Hsp70 inducer. It is also related to or classified as terpene ketone, methyl ketone.
The molecule <smiles>OC[C@@H](C(O)=O)c1ccccc1</smiles> is (S)-tropic acid. Its functional parent is (R)-hydratropic acid. It is also related to or classified as tropic acid .
The molecule <smiles>OC1=CC=CC(=C1)C(=O)OC1=C(OC(=O)C2=CC(O)=CC=C2)C(F)=CC=C1</smiles> is A diester resulting from the formal condensation of the two hydroxy groups of 3-fluorocatechol with the carboxy groups of 3-hydroxybenzoic acid. It is an inhibitor of glucose transporter 1 (GLUT1) that suppresses tumour growth in mouse xenograft models. It has the role of radiosensitizing agent. It has the role of glucose transporter 1 inhibitor. It has the role of antineoplastic agent. Its functional parent is 3-hydroxybenzoic acid. Its functional parent is 3-fluorocatechol. It is also related to or classified as phenols .  It is also related to or classified as diester . It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzoate ester.
The molecule <smiles>C(=O)(CCCC/C=C/CCCCCCCCCCC)O</smiles> is the trans-isomer of octadec-6-enoic acid, a long-chain fatty acid. It is a conjugate acid of petroselaidate. It is also related to or classified as octadec-6-enoic acid .
The molecule <smiles>CC(=CCC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=CC(=C3)O)O)CC=C(C)C)O)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It has a role as a plant metabolite. It derives from a (2S)-flavanone.
The molecule <smiles>[H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(OC)C=C1</smiles> is A catechin that is (-)-epicatechin in which the hydroxy group at position 4' is replaced by a methoxy group. It is a metabolite of (-)-epicatechin. It has the role of geroprotector. It has the role of rat metabolite. Its functional parent is (-)-epicatechin. It is also related to or classified as catechin . It is also related to or classified as monomethoxybenzene, polyphenol.
The molecule <smiles>C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the deprotonation of the carboxy group of 16-(beta-D-glucopyranosyloxy)hexadecanoic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>OC(=O)CCCC[C@@H]1CCSS1</smiles> is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has the role of cofactor. It has the role of prosthetic group. It has the role of nutraceutical. Its functional parent is octanoic acid. It is a conjugate acid of (R)-lipoate. It is also related to or classified as lipoic acid . It is also related to or classified as dithiolanes, heterocyclic fatty acid, thia fatty acid.
The molecule <smiles>O[C@@]1([C@]2([C@@](CC[C@H]([C@@H]2O)C(C)C)([C@H](O)CC1)C)[H])C</smiles> is A eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has the role of plant metabolite. It is also related to or classified as triol, eudesmane sesquiterpenoid.
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)C1=CCCCC1=O</smiles> is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid. Its functional parent is coenzyme A. It is a conjugate acid of 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C)=O)C)=O)C=C(OC2)CC(O)C</smiles> is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and acetoxy substituents at position 7. It has the role of Aspergillus metabolite. It is also related to or classified as polyketide . It is also related to or classified as secondary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as 2-benzopyran, cyclic ketone, azaphilone, beta-diketone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)S(=O)(=O)O</smiles> is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-beta-D-quinovose(1-).
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(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 13-hydroxytridecanoic 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 13-hydroxytridecanoic acid. It is a conjugate acid of oscr#22(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC</smiles> is A beta-diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups. It is also related to or classified as beta-diketone.
The molecule <smiles>C=C1C2CCC(C)=CC[C@]3(C)[C@@]([C@@H](C(C)C)CC3)([H])CC=C(C)[C@@]2([H])CC1</smiles> is A sesterterpene produced by a terpene synthase from Lentzea atacamensis. It has the role of bacterial metabolite. It is also related to or classified as sesterterpene .
The molecule <smiles>[O-][N+](=O)OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O</smiles> is A pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex. It has the role of vasodilator agent. It has the role of explosive. It is also related to or classified as pentaerythritol nitrate.
The molecule <smiles>O\N=C1\Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> is A macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite. It has the role of calcium channel modulator. It is also related to or classified as ketoxime . It is also related to or classified as lactam .  It is also related to or classified as organobromine compound .  It is also related to or classified as macrocycle . It is also related to or classified as polyphenol, cyclic ether.
The molecule <smiles>C[C@@]12CC(=O)N[C@@]13C[C@H]4[C@H]([C@](C(=N4)C[C@@H]5[C@H]([C@@H](C(=N5)/C=C\\6/[C@H]([C@@H](/C(=C/C(=N3)[C@H]2CCC(=O)[O-])/[N-]6)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])(C)CC(=O)N)CCC(=O)[O-].[Ni]</smiles> is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of 15,17(3)-seco-F430-17(3)-acid; major species at pH 7.3. It is a hexacarboxylic acid anion and a cyclic tetrapyrrole anion. It is a conjugate base of a 15,17(3)-seco-F430-17(3)-acid.
The molecule <smiles>C[C@H]1O[C@@H]2[C@H]3O[C@H](C)[C@@H]([C@H]1C1=C2[C@H](O)[C@H]2O[C@H]2C1=O)C1=C3[C@H](O)[C@H]2O[C@H]2C1=O</smiles> is epoxytwinol A. It has the role of metabolite. It has the role of angiogenesis inhibitor. It is also related to or classified as pentaketide.
The molecule <smiles>O(CCCCCCC=C)C(=O)CCC(O)=O</smiles> is Butanedioic acid, octenyl-. It is also related to or classified as fatty acid ester .
The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. Its functional parent is 18-hydroxyoleic acid. It is a conjugate acid of (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN</smiles> is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. Its functional parent is sunitinib.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrroles, oxindoles.
The molecule <smiles>CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC</smiles> is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has the role of anaesthetic. It has the role of antitussive. Its functional parent is 4-(butylamino)benzoic acid. Its functional parent is nonaethylene glycol monomethyl ether. It is also related to or classified as benzoate ester, substituted aniline, secondary amino compound.
The molecule <smiles>O=C1C2=C(O)C3=C(CC(O)(C)CC3O)C=C2C(=O)C=4C1=C(O)C=C(OC)C4</smiles> is 8-demethoxy-10-deoxysteffimycinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O</smiles> is A chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group.  It is also related to or classified as dichlorobenzene . It is also related to or classified as chloroamino acid, dihalogenated L-tyrosine, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=2C(=CC(C(C1=O)(O)C)=O)C=C(OC2)CC(C)O</smiles> is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7. It has the role of Aspergillus metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as polyketide . It is also related to or classified as secondary alcohol .     It is also related to or classified as tertiary alcohol . It is also related to or classified as 2-benzopyran, cyclic ketone, azaphilone, beta-diketone.
The molecule <smiles>CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O</smiles> is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an Aspergillus metabolite and an antifungal agent. It is a biaryl, a benzochromenone and a member of phenols.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)CO</smiles> is Scutellarein 7,4'-dimethyl ether 6-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1NC(=O)CN(C[C@H]2CN([C@H]3C(=C2)C4=C5C(C3)=CNC5=CC=C4)C)C1</smiles> is Romergoline. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>O=C1C(O)=C2[C@@](C=CC[C@]2(C(=O)O)C)(C)[C@@]3(C1=C[C@@](C=C)(CC3)C)O</smiles> is Opened  gamma-lactone ring of libertellenone M. It is also related to or classified as phenanthrenes.
The molecule <smiles>OC1=CC=2C3=C(C=CC2C4=CC(O)=C(O)C=C4)C=CC=C3C1=O</smiles> is 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O</smiles> is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as an estrogen, an anti-inflammatory agent, an antioxidant, a rat metabolite and a human xenobiotic metabolite. It is a 17-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, an androstanoid and a 7alpha-hydroxy steroid. It derives from a dehydroepiandrosterone.
The molecule <smiles>CS([O-])(=O)=O</smiles> is A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate .
The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1CCC([C@]2([C@]1(CCC(C2)=C(C)C)C)[H])=C</smiles> is A bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>[H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C</smiles> is abietate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as abietane diterpenoid.
The molecule <smiles>[K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-]</smiles> is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It is also related to or classified as organic potassium salt.
The molecule <smiles>[H]C12CC3(N(CC(NC)C3)C(CC4=CC=C(OC)C=C4)C1O)CCC2OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (-)-FR901483; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1(CC(NC(N)=N)=O)=C(C=CC=C1Cl)Cl.Cl</smiles> is Guanfacine hydrochloride. It has the role of geroprotector. It is also related to or classified as acetamides.
The molecule <smiles>CCCCNc1ccc(cc1)C(O)=O</smiles> is 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group. It is also related to or classified as aromatic amino acid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCC\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)-13-hydroxytridec-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)-13-hydroxytridec-2-enoic acid. It is a conjugate acid of oscr#21(1-). It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid. It has the role of Aspergillus metabolite.  It is also related to or classified as polyketide . It is also related to or classified as carboxylic ester . It is also related to or classified as isoquinolines, dioxo monocarboxylic acid, cyclic ketone, azaphilone, beta-diketone.
The molecule <smiles>C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)O)O)=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[H][Sn][H]</smiles> is dihydridotin. It is also related to or classified as mononuclear parent hydride, tin hydride.
The molecule <smiles>CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]([C@@H](CC[C@@]2([C@H](CC1)Br)C)Br)(C)O)C(C)(C)Br)O</smiles> is a diterpenoid that is a macrolide isolated from the Fijian red alga Callophycus serratus. It has been found to exhibit moderate cytotoxicity against several human tumour cell lines via specific apotopic cell death. It also displays anti-HIV, antibacterial, antifungal and antimalarial activity. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antifungal agent, an antimalarial and an anti-HIV agent. It is a member of phenols, an organobromine compound, a tertiary alcohol, a diterpenoid and a macrolide.