mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CCCCCCCNS(=O)(=O)[O-]</smiles> is an organic sulfamate oxoanion that is the conjugate base of (8-methylnonyl)sulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of an (8-methylnonyl)sulfamic acid.
The molecule <smiles>[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O</smiles> is A gadolinium coordination entity that consists of Gd(3+) coordinated to 3,6,9-triazaundecadiamide in which each of the amide nitrogens is substituted by a 2-methoxyethyl group and in which the nitrogens at positions 3, 6, and 9 are each substituted by carboxylatomethyl group. The gadolinium is coordinated to the three tertiary amino groups as well as to the carboxylate groups. A white odourless powder that is freely soluble in water, gadoversetamide has paramagnetic properties and is used as a contrast agent in magnetic resonance imaging. It distributes mainly in extracellular fluid, but does not cross the blood-brain barrier. It is used particularly in imaging the brain, spine and liver. It has the role of MRI contrast agent. It is also related to or classified as gadolinium coordination entity.
The molecule <smiles>O(C(=O)CCCCCCC(C)C)CC1=CC(OC)=C(O)C=C1</smiles> is Dihydrocapsiate. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)[O-]</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (omega-1)-hydroxy-long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>CC(=O)c1ccc(C)o1</smiles> is A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is also related to or classified as furans, methyl ketone, aromatic ketone.
The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@H]1C)C[C@H](C2)O</smiles> is S,R,R-cyclo(Ala, OHPro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)Cc1c[nH]c2ccc(O)cc12</smiles> is A member of the class of indole-3-acetic acids that is  indole-3-acetic acid substituted by a hydroxy group at C-5. It has the role of drug metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of (5-hydroxyindol-3-yl)acetate. It is also related to or classified as indole-3-acetic acids.
The molecule <smiles>C=1C(=CC=CC1)[C@H](CCCl)O</smiles> is (S)-3-chloro-1-phenyl-1-propanol. It is also related to or classified as aromatic alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#34 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#34. Its functional parent is (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of bhos#34(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)CO)=O)/CC/C=C(\C)/CO</smiles> is A class I yanuthone that is 22-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has the role of Aspergillus metabolite. Its functional parent is 22-deacetylyanuthone A. It is also related to or classified as class I yanuthone, triol.
The molecule <smiles>CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1OC)C2=O</smiles> is A 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has the role of herbicide. It has the role of antimicrobial agent. It has the role of tyrosine kinase inhibitor. It has the role of Hsp90 inhibitor. It has the role of apoptosis inducer. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as lactam . It is also related to or classified as macrocycle .
The molecule <smiles>[Pr+3]</smiles> is praseodymium(3+). It is also related to or classified as inorganic ion, praseodymium molecular entity.
The molecule <smiles>[Na+].[Na+].[O-]c1c(Br)c2Oc3c(Br)c([O-])c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is an organic sodium salt which is the disodium salt of eosin b diphenol. It has the role of fluorescent dye. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)O)N)C(=O)O</smiles> is a dipeptide composed of L-glutamic acid and L-proline joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-proline.
The molecule <smiles>OC(CCCCCCC/C=C\CCCCCCC(C)O)=O</smiles> is an (omega-1)-hydroxy fatty acid that is (9Z)-octadec-9-enoic acid (oleic acid) in which a hydrogen at position 17 has been replaced by a hydroxy group. Its functional parent is oleic acid. It is a conjugate acid of (9Z)-17-hydroxyoctadec-9-enoate.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>OC1=CC=C(\C=C\C(=O)NCCCNCCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O</smiles> is A secondary amino compound that is spermidine in which each of the primary amino groups has been mono-acylated by formal condensation with trans-caffeic acid. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. Its functional parent is spermidine. It is also related to or classified as secondary carboxamide .   It is also related to or classified as enamide . It is also related to or classified as polyphenol, secondary amino compound.
The molecule <smiles>OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F</smiles> is an aromatic amino acid consisting of anthranilic acid carrying an N-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. Its functional parent is anthranilic acid. Its functional parent is (trifluoromethyl)benzene. Its functional parent is diphenylamine. It is a conjugate acid of flufenamate.  It is also related to or classified as organofluorine compound . It is also related to or classified as aromatic amino acid.
The molecule <smiles>Oc1ccc2[nH]cc(CC=O)c2c1</smiles> is an aldehyde that is acetaldehyde substituted by a 5-hydroxyindol-3-yl group. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as indoleacetaldehyde, hydroxyindoles.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#32 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#32. Its functional parent is (3R)-3,18-dihydroxyoctadecanoic acid. It is a conjugate acid of bhos#32(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)O)C)=O)/CC/C=C(\C)/CO</smiles> is A class I yanuthone that is 7-deacetoxyyanuthone A in which one of the hydrogens of the trans-terminal methyl groups of the sesquiterpenoid side-chain has been replaced by a hydroxy group. It has the role of Aspergillus metabolite. Its functional parent is 7-deacetoxyyanuthone A.  It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as class I yanuthone.
The molecule <smiles>C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl</smiles> is a tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has a role as a mite growth regulator and a tetrazine acaricide. It is an organochlorine acaricide, a member of monochlorobenzenes and a tetrazine. It derives from a hydride of a 1,2,4,5-tetrazine.
The molecule <smiles>O(C1C(O)C(O)C=C(C1=O)CO)C(=O)C2=C(C=CC=C2O)C</smiles> is 4R,5R,6S-Trihydroxy-2-hydroxymethyl-2-cyclohexen-1-one 6-(2-hydroxy-6-methylbenzoate). Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[H]OON=O</smiles> is peroxynitrous acid. It is a conjugate acid of peroxynitrite. It is also related to or classified as nitrogen oxoacid.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C=O)O)O)N)O)O)N</smiles> is an amino cyclitol glycoside derived from neomycin and consisting of neamine substituted at position 3 by a 3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl group. It derives from a neamine. It is a conjugate base of a 6'''-oxoneomycin C(5+).
The molecule <smiles>c1ccc2c(c1)ccc1ccccc21</smiles> is A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'. It has the role of mouse metabolite. It has the role of environmental contaminant. It is also related to or classified as phenanthrenes, ortho-fused polycyclic arene, ortho-fused tricyclic hydrocarbon.
The molecule <smiles>O1C([C@@H](OC(=O)C)[C@H](OC(=O)C)C(OC(=O)C)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(OC(=O)C)=C(OC(=O)C)C=C4)COC(=O)C</smiles> is Hexaacetylpyracanthoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(CCCCCCCCCCC(O)=O)C</smiles> is 12-keto tridecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@]1([C@H](COC1=O)Cc1ccc2OCOc2c1)[C@H](O)c1cc(OC)c(OC)c(OC)c1</smiles> is podorhizol. Its functional parent is gamma-butyrolactone.   It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone . It is also related to or classified as benzyl alcohols, aromatic ether, benzodioxoles.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C</smiles> is A diterpenoid that is linalool in which one of the terminal methyl hydrogens is substituted by a geranyl group (the 6E,10E-geoisomer). It has the role of metabolite. It has the role of fragrance. It has the role of EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC(O)=O</smiles> is A HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of 5(S)-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCS)N)N</smiles> is a tripeptide formed between L-Hcy, L-Lys and L-Ala in a linear sequence, with the peptide bond between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#30 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#30. Its functional parent is (3R)-3,17-dihydroxymargaric acid. It is a conjugate acid of bhos#30(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H]3C[C@]12C(O)O3)C(=O)CO</smiles> is aldosterone hemiacetal. Its functional parent is aldosterone. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 21-hydroxy steroid, 20-oxo steroid.
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(OC(C=C)(C)C)C=C6)=O)N4)CCC3)CCSC</smiles> is Aestuaramide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(C(C1=CC=CC=C1)C)C(=O)CCC</smiles> is 1-Phenylethyl butyrate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and alpha-D-galactopyransoyl derivatives, respectively.
The molecule <smiles>Nc1nc(N)nc(N)n1</smiles> is A trimer of cyanamide, with a 1,3,5-triazine skeleton. It has the role of xenobiotic metabolite. Its functional parent is cyanamide. It is also related to or classified as triamino-1,3,5-triazine.
The molecule <smiles>[O-]C(CCCCCCC/C=C\CCCCCCC(C)O)=O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid. The major species at pH 7.3. Its functional parent is oleate.  It is also related to or classified as (omega-1)-hydroxy-long-chain fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>[C@@H]1(OS(O)(=O)=O)[C@]2(CC[C@]3([C@]([C@@]2(CC1)[H])(CC[C@@]4([C@@]3(CCC(C4)=O)C)[H])[H])[H])C</smiles> is A 3-oxo-5alpha-steroid that is 5alpha-dihydrotestosterone in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It has the role of human blood serum metabolite. Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of 5alpha-dihydrotestosterone sulfate(1-). It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as steroid sulfate.
The molecule <smiles>CC(=O)OCC[N+](C)(C)C.[Br-]</smiles> is the bromide salt of acetylcholine. It is a quaternary ammonium salt and a bromide salt. It contains an acetylcholine.
The molecule <smiles>[H]C(=O)Nc1ccc(O)cc1C(=O)C[C@H](N)C(O)=O</smiles> is 5-hydroxy-N-formyl-L-kynurenine. Its functional parent is N-formyl-L-kynurenine. Its functional parent is 5-hydroxy-L-kynurenine. It is also related to or classified as 5-hydroxy-N-formylkynurenine .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is oscr#28. Its functional parent is (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of bhos#28(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>[NH3+][C@@H](C[n+]1ccc([O-])c([O-])c1)C([O-])=O</smiles> is an alpha-amino-acid cation arising from deprotonation of the carboxy and hydroxy groups and protonation of the amino group of the cationic 3-(3,4-dihydroxypyridinium-1-yl)-L-alanine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>O1N=C(CC1CC(OC)=O)C2=CC=C(O)C=C2</smiles> is 5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester. It is also related to or classified as phenols .
The molecule <smiles>OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide formed by a (1<->1)-glycosidic bond between two units of D-glucose. It is also related to or classified as hexopyranosyl hexopyranoside.
The molecule <smiles>COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC(=C(C=C3)O)O)O</smiles> is conjugate acid of 6-O-methylnorlaudanosoline arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a 6-O-methylnorlaudanosoline.
The molecule <smiles>O1C2=C(C(OC)=CC(OC)=C2)C(=O)C=C1C3=CC=C(OC)C=C3</smiles> is 4',5,7-Trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[Si](CCCS(O)(=O)=O)(C)C</smiles> is an alkanesulfonic acid that is propanesulfonic acid substituted at position 3 by a trimethylsilyl group. It is a conjugate acid of 3-(trimethylsilyl)propane-1-sulfonate. It is also related to or classified as organosilicon compound, alkanesulfonic acid.
The molecule <smiles>ClC=1C(C(=O)N2CCN(S(=O)(=O)C3=CC=CC=C3)CC2)=CC=CC1</smiles> is glucose isomerase from streptomyces rubiginosus. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose. It is a conjugate acid of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-).
The molecule <smiles>N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O</smiles> is 5-hydroxy-L-kynurenine. It is also related to or classified as 5-hydroxykynurenine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#26 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#26. Its functional parent is (3R)-3,15-dihydroxypentadecanoic acid. It is a conjugate acid of bhos#26(1-). It is also related to or classified as monocarboxylic acid, 3-hydroxy carboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@](CC\C=C(\CC\C=C(\CC/C=C(\CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C)/C)/C)(C=C)C</smiles> is A diterpene glycoside that is 20-hydroxygeranyllinalool substituted carrying beta-D-glucosyl and beta-D-glucosyl-(1->2)-beta-D-glucosyl residues at position O-3 and O-20 respectively. It has the role of plant metabolite. Its functional parent is geranyllinalool. It is also related to or classified as sophoroside . It is also related to or classified as beta-D-glucoside . It is also related to or classified as diterpene glycoside.
The molecule <smiles>[H][N+]1(CCCS([O-])(=O)=O)CCOCC1</smiles> is A member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of 3-(N-morpholino)propanesulfonate. It is also related to or classified as MOPS.
The molecule <smiles>[H][C@]1(C)C[C@@H](C)C[C@@]2([H])C=C[C@]([H])([C@@H](\C(O)=C3\C(=O)N[C@H](C[C@](C)(O)C(O)=O)C3=O)[C@]12[H])C(\C)=C\C</smiles> is A member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has the role of antifungal agent. It has the role of chemokine receptor 5 antagonist. It has the role of Chaetomium metabolite. It is a conjugate acid of sch 210971(2-).   It is also related to or classified as enol . It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as octahydronaphthalenes, monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-glucose 1-phosphate, obtained by deprotonation of the phosphate OH groups. It has the role of human metabolite. It has the role of fundamental metabolite. It is also related to or classified as monosaccharide 1-phosphate(2-) . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)OC</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.
The molecule <smiles>CCCC(=O)c1c(O)c(C[C@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)c(O)c(C)c1OC</smiles> is Agrimophol. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>[H][As]([H])[H]</smiles> is arsane. It is a conjugate acid of arsanide. It is also related to or classified as arsine . It is also related to or classified as arsanes . It is also related to or classified as mononuclear parent hydride.
The molecule <smiles>O(C12C(C(OC1)C3=CC(OC)=C(O)C=C3)COC2C4=CC(OC)=C(O)C=C4)C5OC(C(O)C(O)C5O)CO</smiles> is 8-Hydroxypinoresinol 8-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[Si](C(C(C(S(O)(=O)=O)([2H])[2H])([2H])[2H])([2H])[2H])(C)C</smiles> is A deuterated compound that is is an isotopologue of 3-(trimethylsilyl)propane-1-sulfonic acid (DSS) in which the six hydrogen atoms attached to the carbon chain linking the silicon and the sulfur atoms have been replaced by deuterium. It is often used in NMR spectroscopy (often as the corresponding sodium salt) as a calibration standard - it is much more water soluble that tetramethylsilane, so is often used for studies on proteins in water.  It is also related to or classified as 3-(trimethylsilyl)propane-1-sulfonic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC(C)C</smiles> is the isopropyl ester of unoprostone. It has the role of antihypertensive agent. It has the role of antiglaucoma drug. It has the role of prodrug. Its functional parent is unoprostone. It is also related to or classified as ketone . It is also related to or classified as isopropyl ester . It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>[H][C@@]12CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is episterol. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as Delta(7)-sterol .   It is also related to or classified as 9xi-episterol . It is also related to or classified as phytosterols, ergostanoid.