mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C\C1=C\C</smiles> is A indole alkaloid comprising two indole-derived polycyclic moieties joined by a cyclic ether linkage. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 20-hydroxyicosanoic acid (20-hydroxyarachidic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 20-hydroxyicosanoic acid. It is a conjugate acid of an oscr#36(1-).
The molecule <smiles>O1OC(CC1C(OO)C/C=C\CC)/C=C/CCCCCCC(OC)=O</smiles> is methyl 10,12-epidioxy-13-hydroperoxy-8E,15Z-octadecadienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O1C(COC=2C=3N(C4=C(C(=O)C3C=CC12)C(O)=CC(OC)=C4)C)(C)/C=C/C=5C=6OC(=O)C=CC6C=CC5O</smiles> is Dioxinoacrimarine A. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-beta-D-glucopyranose and D-mannopyranose residues joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide, glucosamine oligosaccharide, glycosylmannose derivative.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxy groups of (2xi)-D-gluco-heptonic acid.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CC(C)C([NH3+])C(O)=O</smiles> is valinium. It is a conjugate acid of valine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[Na+].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)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> is an organic sodium salt that is the monosodium salt of beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe. It is also related to or classified as organic sodium salt.
The molecule <smiles>O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCC)=O)O)O)O)O)CO</smiles> is A 3-(beta-D-galactosyl)monooctanoyl-sn-glycerol in which the octanoyl group is located at position 1. It is also related to or classified as 3-(beta-D-galactosyl)monooctanoyl-sn-glycerol .
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC2=CC(O)=C(OC)C=C2)CC(C)C</smiles> is 3-(3-hydroxy-4-methoxybenzyl)-6-isobutyl-2,5-diketopiperazine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)C(O)[C@H]1OP(O)(O)=O)(O)=O)(O)=O)(C)C)C(=O)\C=C\CCCCCCCCCCCCC</smiles> is 2E-Hexadecenoyl-CoA.  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 2-enoyl-CoA.
The molecule <smiles>OC=1C(=O)C=2C3=C(C=CC2C4=CC=C(O)C=C4)C=CC=C3C1</smiles> is Hydroxyanigorufone. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C(CCN)CCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCC/C=N/O)O)O</smiles> is an aldoxime isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a primary amino compound and an aliphatic aldoxime.
The molecule <smiles>O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO</smiles> is 2-Feruloyl-1,2'-disinapoylgentiobiose. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>[H]B1B([H])B([H])B1[H]</smiles> is cyclotetraborane. It is also related to or classified as boranes, polyboron hydride, homomonocyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-). It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide.
The molecule <smiles>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)C([O-])=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>S1SSCC(C1)N(C)C.Cl</smiles> is A hydrochloride salt resulting from the formal reaction of equimolar amounts of thiocyclam and hydrogen chloride. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has the role of insecticide. It has the role of agrochemical. It has the role of nicotinic acetylcholine receptor agonist. It is also related to or classified as hydrochloride.
The molecule <smiles>O=C1C=2O[C@]3(OC[C@@H]([C@H]3CC2C(=O)C4=C1C=C(O)C=C4O)/C=C/C)C</smiles> is Astronyquinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)[O-])O</smiles> is the conjugate base of (R)-indole-3-lactic acid. It derives from a propionate. It is a conjugate base of a (R)-indole-3-lactic acid.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid ester that is betamethasone in which the hydroxy hydrogens at positions 17 and 21 are replaced by propanoyl groups. It is used in combination with calcipotriene hydrate, a synthetic vitamin D analogue, for the topical treatment of plaque psoriasis in adult patients. It has the role of antipsoriatic. Its functional parent is betamethasone. It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as propanoate ester .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 20-oxo steroid, steroid ester, fluorinated steroid.
The molecule <smiles>CNC(=O)c1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(O)=O)c(I)c(C(=O)NCCO)c2I)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 an acetyl(methyl)amino group at the 5-position. It has the role of radioopaque medium.  It is also related to or classified as organoiodine compound . It is also related to or classified as benzenedicarboxamide . It is also related to or classified as benzoic acids.
The molecule <smiles>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)C(O)=O)O)O)O)O)C=3C=CC(=CC3)OC</smiles> is A beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. Its functional parent is beta-D-GlcpA-(1->3)-beta-D-Galp. It is a conjugate acid of beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-). It is also related to or classified as beta-D-galactoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>OC(=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of oxalic acid. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of oxalate(2-). It is also related to or classified as oxalate, dicarboxylic acid monoanion.
The molecule <smiles>Cc1c(F)c(F)c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F</smiles> is A 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate in which both of the stereocentres have R configuration. It is also related to or classified as 2,3,5,6-tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate .
The molecule <smiles>Cl[C@@H](C(O)(C)C)CC1=CC2=C(NC(=C2/C=C/3\NC(=O)[C@H](C)NC3=O)C(C=C)(C)C)C=C1</smiles> is Variecolorin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C(OC)CCCCCCC/C=C/CCCCCC</smiles> is Palmitelaidic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C</smiles> is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has a role as an androgen antagonist, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a 3-oxo steroid and a delta-lactam. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C[C@@H](O)C[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Pharbitis nil. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-3 (gibbane numberings). It has the role of plant metabolite.  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O=C(O)[C@@H](N)CC(=O)OCC1=CC=CC=C1</smiles> is L-aspartic acid beta-benzyl ester. It is also related to or classified as aspartic acid derivative.
The molecule <smiles>F[Mo--](F)(F)(F)(F)(F)(F)F</smiles> is octafluoromolybdate(2-). It is also related to or classified as molybdenum coordination entity, perfluorometallate anion.
The molecule <smiles>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)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe. It is also related to or classified as organic sodium salt.
The molecule <smiles>S1SSCC(C1)N(C)C.C(C(=O)O)(=O)O</smiles> is an oxalate salt resulting from the formal reaction of equimolar amounts of thiocyclam and oxalic acid. A nicotinic acetylcholine receptor agonist, it was used as a broad-spectrum insecticide. It is not approved for use within the European Union. It has the role of insecticide. It has the role of agrochemical. It has the role of nicotinic acetylcholine receptor agonist. It is also related to or classified as oxalate salt.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)O</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of phenylacetic acid with the exocyclic amino group of 4-(5-amino-6-benzylpyrazin-2-yl)phenol. It has a role as a member of oxidized luciferins. It is a member of pyrazines, a member of phenols and an aromatic amide. It derives from a Renilla luciferin. It is a conjugate acid of an oxidized Renilla luciferin(1-).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C[C@H](CCCCCCC/C=C\CCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S,11Z)-3-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-) .
The molecule <smiles>Cc1c(cc(NO)cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4. It has the role of xenobiotic metabolite. It is also related to or classified as hydroxylamines, nitrotoluene.
The molecule <smiles>C=Cc1cncc2C(=O)OCCc12</smiles> is gentianine. It is also related to or classified as lactone . It is also related to or classified as pyridine alkaloid, pyranopyridine.
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3OC(=O)C)OC(=O)C)C)O)C(=C)C(=O)O2</smiles> is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by acetyloxy groups at positions 5 and 7, a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone, an acetate ester and a secondary alcohol.
The molecule <smiles>C[C@H]1OC(C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose. It is also related to or classified as dTDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>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)C([O-])=O)O)OS(=O)(=O)[O-])O)O)C=3C=CC(=CC3)OC</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>S1SSCC(C1)N(C)C</smiles> is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has the role of agrochemical. It has the role of nicotinic acetylcholine receptor agonist. It is also related to or classified as organosulfur heterocyclic compound, nereistoxin analogue insecticide.
The molecule <smiles>[Rb+]</smiles> is rubidium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as alkali metal cation, rubidium molecular entity, monovalent inorganic cation.
The molecule <smiles>S(C=1C2=NC=CC3=C2N(C=4C=CC=CC34)C(C1)=O)C</smiles> is 4-(Methylthio)canthin-6-one. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>[Cn]</smiles> is A zinc group element atom with a symbol Cn and atomic number 112. All its isotopes are intensely radioactive. Prior to its discovery, it had the placeholder name ununbium (in accordance with IUPAC recommendations). Following its discovery (in Darmstadt, 1996) and subsequent confirmation, the name copernicium was adopted in 2010. It is also related to or classified as zinc group element atom.
The molecule <smiles>CC(=O)N[C@@H](CCS(=N)(=O)C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfoximine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-methionine sulfoximine.
The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCCCCCCCCCCCC</smiles> is N-Stearoyl GABA. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase. It is a conjugate acid of uridine 2'-phosphate(2-). It is also related to or classified as uridine phosphate, pyrimidine ribonucleoside 2'-monophosphate.
The molecule <smiles>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)C(O)=O)O)OS(=O)(=O)O)O)O)C=3C=CC(=CC3)OC</smiles> is A beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-). It is also related to or classified as beta-D-galactoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>S1SSCC(C1)[NH+](C)C</smiles> is an organic cation resulting from the protonation of the amino group of thiocyclam. It is a conjugate acid of thiocyclam. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C(OC)C1=C(C=C(CCC)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCC</smiles> is Monasnicotinate D. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>O[C@H](C/C=C\CCCCC)/C=C/C=C/CCC(=O)CC(O)=O</smiles> is (6E,8E,10R,12Z)-10-Hydroxy-3-oxooctadecatrienoic acid. It is also related to or classified as hydroxy fatty acid, octadecatrienoic acid, hydroxy monocarboxylic acid.
The molecule <smiles>[Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)C([O-])=O</smiles> is the calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia. It is also related to or classified as calcium salt.
The molecule <smiles>CCC(C)C(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C(C)CC)C(O3)(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=COC=C5)COC(=O)C)(C)O</smiles> is a dihydroagarofuran sesquiterpenoid that is beta-dihydroagarofuran substituted by methylbutanoyloxy groups at positions 1 and 6, a hydroxy group at position 4, a benzoyloxy group at position 8, a furancarbonyloxy group at positon 9 and an acetyloxy group at position 13. Isolated from Euonymus nanoides, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a dihydroagarofuran sesquiterpenoid, a bridged compound, a cyclic ether, an acetate ester and a benzoate ester. It derives from a 3-furoic acid and a 2-methylbutyric acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)/C=C/C(=O)C=3C(OC)=CC(OC)=CC3O)CO</smiles> is 4,2'-Dihydroxy-3,4',6'-trimethoxychalcone 4-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@](CC1=C)(C2)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has the role of plant metabolite. It is a conjugate acid of gibberellin A4(1-).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5C(=C[C@H](N[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@H](O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6C)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]%11O[C@@H]([C@@H](N[C@H]%12C=C([C@@H](O[C@H]%13O[C@@H]([C@@H](O[C@H]%14O[C@@H]([C@@H](N[C@H]%15C=C([C@@H](O)[C@@H]([C@H]%15O)O)CO)[C@@H]([C@H]%14O)O)C)[C@@H]([C@H]%13O)O)CO)[C@@H]([C@H]%12O)O)CO)[C@@H]([C@H]%11O)O)C</smiles> is Acarviostatin IV03. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc. It is also related to or classified as organic sodium salt.
The molecule <smiles>Cl[C@@H]1C(=O)N[C@@H]([C@@H]1OC2=CC=C(O)C=C2)COC(=O)C</smiles> is Aegyptolidine A. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(OC(=O)C)C(OC(=O)/C=C\C3=CC=C(O)C=C3)C1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC=C(O)C=C6)COC(=O)C</smiles> is Kaempferol 3-(3'',6''-diacetyl-2'',4''-di-p-coumaroylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=CC(=C(C(=C1/C=C/C(=O)C2=C(C(=C(C(=C2OC)OC)OC)OC)O)OC)OC)OC</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 2, 3, 4, 6, 3', 4', 5' and 6'. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(O)C=C3)CO</smiles> is 2',4',4-Trihydroxy-3',3-dimethoxychalcone 4'-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C([O-])=O)O)OS(=O)(=O)[O-])O)O)O)NC(=O)C</smiles> is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc by loss of two protons, one from each of its sulfo and carboxy groups. It is also related to or classified as organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.