mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CC(OC1)N2C=NC3=C(N=CN=C32)N</smiles> is a nucleoside analogue that is adenine in which the nitrogen at position 9 has been substituted by a tetrahydrofuran-2-yl group. It is an adenylate cyclase inhibitor. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor. It is a nucleoside analogue and a member of oxolanes. It derives from an adenine.
The molecule <smiles>[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1</smiles> is A pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has the role of surfactant. It has the role of antiseptic drug. It is also related to or classified as organic chloride salt, chloride salt.
The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC</smiles> is ( -)-1-hydroxybybetaochlamic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
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([C@@H](CCCCCCCCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (2R)-2-hydroxyoctadecanoyl-CoA(4-). It is also related to or classified as (R)-2-hydroxy-long-chain-fatty acyl-CoA(4-) . It is also related to or classified as 2-hydroxystearoyl-CoA(4-) .
The molecule <smiles>OC(CCCCCCCC(O)=O)C(=O)C/C=C/CCCCC</smiles> is (12E)-9-hydroxy-10-oxo-12-octadecenoic acid. It is also related to or classified as hydroxy monounsaturated fatty acid, oxo fatty acid.
The molecule <smiles>[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)[O-])O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)[O-]</smiles> is A carbohydrate acid anion arising from deprotonation of both carboxy groups of 4-(alpha-D-galactopyranuronosyl)-D-galactopyranuronic acid; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as digalacturonate, carbohydrate acid anion.
The molecule <smiles>C1CCN[C@H](C1)CC(=O)C[C@H]2CCCCN2</smiles> is a piperidine alkaloid that is piperidine substituted by a 2-oxo-3-[(2R)-piperidin-2-yl]propyl group at position 2. It has a role as a plant metabolite. It is a piperidine alkaloid and a ketone.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C([O-])=O)[H])[H])C)[H])C</smiles> is A steroid acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-4-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC/C=C\\CCCCCCO)O</smiles> is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-18-hydroxyoctadecenoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-18-hydroxyoctadecenoyl-CoA.
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=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
The molecule <smiles>Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12</smiles> is A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>O1C23C(C(OC(=O)C)CC(C4(C1CC(OC(=O)C)C(C4C(O)C(OC)=O)(C)C)C)C2=C)(C(OC(=O)C3O)C=5C=COC5)C</smiles> is 6-Hydroxysandoricin. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O(C(CO)COC(CCCCCCCCC/C=C\CCCCCC)=O)C(CCCCCCCCC/C=C\CCCCCC)=O</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has the role of Mycoplasma genitalium metabolite. Its functional parent is cis-vaccenic acid. It is also related to or classified as 1,2-diglyceride . It is also related to or classified as diacylglycerol 36:2 .
The molecule <smiles>CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is succinate(2-). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)OC</smiles> is a pyridazinone and a member of benzimidazoles. It has a role as a cardiotonic drug, a vasodilator agent and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)C(O)=CC(OC)=C2OC</smiles> is Gossypetin 3,7,8,4'-tetramethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=2C(OC(=CC1=O)C3=CC(=C(C=C3)O)O)=CC(=C(C2O)[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O</smiles> is A flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has the role of plant metabolite. Its functional parent is luteolin.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as polyphenol, disaccharide derivative, flavone C-glycoside.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)C[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. Its functional parent is cathasterone. It is also related to or classified as (22S)-22-hydroxy C28-steroid .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as C28-steroid . It is also related to or classified as brassinosteroid, 22-hydroxy steroid.
The molecule <smiles>C1(=CC=C(C=C1O)[N+]([O-])=O)[O-]</smiles> is A phenolate anion that is the conjugate base of 4-nitrocatechol arising from selective deprotonation of the hydroxy group at the position para to the nitro group; the major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@@H]2C4=CC5=C(C=C4)OCO5)[H])[H]</smiles> is A furofuran that is tetrahydro-1H,3H-furo[3,4-c]furan which is substituted at positions 1 and 4 by 4-hydroxy-3-methoxyphenyl and 1,3-benzodioxol-5-yl groups, respectively (the 1S,3aR,4S,6aR stereoisomer). The biosynthetic precursor of (+)-sesamin. It has the role of plant metabolite. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, benzodioxoles, furofuran.
The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoic acid.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a single-stranded DNA polynucleotide consisting of a repeating unit of deoxyguanosine and 5-methyldeoxyadenosine residues, with all residues connected by 3'->5' phosphodiester linkages.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid.
The molecule <smiles>CC(=O)NCC1=CC(=O)C=C(N1)C2=CC=CC=N2</smiles> is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine.
The molecule <smiles>O=C(CCCCCCC)CC(=O)CCC1=CC(OC)=C(O)C=C1</smiles> is [8]-Gingerdione.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, beta-diketone.
The molecule <smiles>C1=CC=CC(=C1)C(C2CCCCC2)(CN3CC[N+](CC3)(C)C)O.S(OC)(=O)(=O)[O-]</smiles> is hexocyclium methyl sulfate. It is also related to or classified as phenylethanolamines, ethanolamine sulfate salt, piperazinium salt.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C[C@@H](O)[C@@H](O)C2</smiles> is A 3alpha-hydroxy steroid that is castasterone which is lacking the oxo substituent at position 6. Its functional parent is castasterone.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>C12=CC=CC=C1NC3=C2[C@]4([C@H]([C@]([C@@H](C[C@@]4(C3(C)C)[H])Cl)(C)C=C)[N+]#[C-])[H]</smiles> is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has the role of bacterial metabolite.  It is also related to or classified as isocyanide . It is also related to or classified as organochlorine compound . It is also related to or classified as fischerindole alkaloid, organic heterotetracyclic compound, olefinic compound.
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C=C\C(C/C=C\CCCCC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,16Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoate.
The molecule <smiles>C1=CC(=C(C=C1O)C(=O)C[C@@H](C(=O)[O-])[NH3+])N</smiles> is tha amino acid zwitterion formed from 5-hydroxy-L-kynurenine by transfer of a proton from the carboxy to the amino group; principal microspecies at pH 7.3. It is a tautomer of a 5-hydroxy-L-kynurenine.
The molecule <smiles>CSCC[C@H](C(=O)O)NC(=O)N</smiles> is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a N-carbamoyl-D-alpha-amino acid and a D-methionine derivative. It is a conjugate acid of a N-carbamoyl-D-methioninate. It is an enantiomer of a N-carbamoyl-L-methionine.
The molecule <smiles>CC(C)=C[C@H]1[C@@H](C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is (+)-cis-allethrin. Its functional parent is (+)-cis-chrysanthemic acid. It is also related to or classified as cis-allethrin.
The molecule <smiles>S1(=O)(=O)[C@H](\C=C/2\[C@H]3[C@@]([C@H](CC3)[C@@H](CCCC(O)(C)C)C)(CCC2)C)C4=C(C1)[C@@H](O)C[C@H](O)C4</smiles> is (6r)-1alpha,25-dihydroxyvitamin d3 6,19-sulfur dioxide adduct / (6r)-1alpha,25-dihydroxycholecalciferol 6,19-sulfur dioxide adduct. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN</smiles> is a dipeptide comprising of beta-alanine and 3-methyl-L-histidine units. It has a role as an animal metabolite and a mouse metabolite. It is a beta-alanine derivative and a dipeptide. It is a tautomer of an anserine zwitterion.
The molecule <smiles>[P]</smiles> is phosphorus atom. It has the role of macronutrient. It is also related to or classified as nonmetal atom . It is also related to or classified as pnictogen .
The molecule <smiles>COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(OC)c1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has the role of plant metabolite. Its functional parent is flavanone. It is also related to or classified as dimethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>Oc1cc(cc2cc(cc(O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid substituted by hydroxy groups at positions 4 and 5. It has the role of indicator. It is also related to or classified as naphthalenediols, naphthalenesulfonic acid.
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(CCCCCCCCCCCCCCC)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A long-chain fatty acyl-CoA resulting from the formal condensation of the carboxy group of hexadecanoic acid with the thiol group of coenzyme A. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is hexadecanoic acid. It is a conjugate acid of palmitoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 3-substituted propionyl-CoA . It is also related to or classified as palmitoyl bioconjugate . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H](C(O[C@@H]3CO)O)O)O)O)O</smiles> is A maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is also related to or classified as glucotriose, maltotriose trisaccharide.
The molecule <smiles>OC(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoic acid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoic acid.
The molecule <smiles>O=C(O[C@H](CC(=O)O)C)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)CO)C)C</smiles> is Talapolyester B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
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@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@@]21OC3=O</smiles> is conjugate base of gibberellin A3 O-beta-D-glucoside arising from deprotonation of the carboxylic acid group. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA.
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC</smiles> is a benzylisoquinoline alkaloid isolated from Fumaria vaillantii and Fumaria parviflora. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, an azaspiro compound, an oxacycle and a member of phenols.
The molecule <smiles>COc1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A monomethoxyflavone that is scutellarein methylated at position 6. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is scutellarein. It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>OC(=O)C1CCCCC1(O)C1=CC=CC=C1</smiles> is A member of the class of cyclohexanols that is cyclohexane substituted by carboxy, hydroxy and phenyl groups at positions 1, 2 and 2, respectively. It is also related to or classified as benzenes, cyclohexanols, monocarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C=2C=C(OC)C(OC)=C(O)C2)=CC(=O)C=3C1=CC(O)=CC3O</smiles> is Apometzgerin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)O)[O-])C</smiles> is a member of the class of benzoates obtained by deprotonation of the carboxy group of any 4-hydroxy-3-polyprenylbenzoic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-polyprenylbenzoic acid.
The molecule <smiles>ClC1CCCCC1</smiles> is A chlorocyclohexane carrying a single chloro group. It is also related to or classified as chlorocyclohexane.
The molecule <smiles>O[C@@H]1C\C(=C\C=C/2\[C@H]3[C@](CCC2)(C(=CC3)[C@@H](C/C=C/C(O)(C)C)C)C)\C(CC1)=C</smiles> is 25-hydroxy-16,17,23,24-tetradehydrovitamin d3 / 25-hydroxy-16,17,23,24-tetradehydrocholecalciferol. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C(C=2C(C=3C(=CC(=CC3C(C2C=C1OC)=O)C)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is physcion 8-gentiobioside. Its functional parent is physcion. It is also related to or classified as gentiobioside . It is also related to or classified as monohydroxyanthraquinone, disaccharide derivative.
The molecule <smiles>[H][C@@]12CCC(=O)C=C1CC[C@@]1([H])[C@@]2([H])CC[C@]2(CC)[C@]1([H])CC[C@]2(O)C#C</smiles> is the (+)-enantiomer of norgestrel. It is also related to or classified as 17-ethynyl-17-hydroxy-18a-homoestr-4-en-3-one . It is also related to or classified as 17alpha-hydroxy steroid.
The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccccc1O)c(O)c2=O</smiles> is A tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol .
The molecule <smiles>CC(C)CCCCCCC(C)C</smiles> is an alkane that is decane which is substituted by a methyl group at positions 2 and 9. It has the role of volatile oil component. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of bacterial metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CCC(=O)C2</smiles> is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. Its functional parent is teasterone. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as brassinosteroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a carboxy group at position 30. It has the role of immunomodulator. It has the role of plant metabolite. It is a conjugate acid of glycyrrhetinate. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cyclic terpene ketone.
The molecule <smiles>[C@H]1([C@H]([C@@H](O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O</smiles> is A hexasaccharide derivative consisting of 1D-myo-inositol carrying at O-2 an alpha-D-mannosyl residue and at O-6 an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl pentasaccharide chain. Its functional parent is myo-inositol. It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>[O-]C(CCCCC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CC)OO)=O</smiles> is A hydroperoxydocosapentaenoate that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoate.
The molecule <smiles>CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are undecanoyl and tridecanoyl respectively. It derives from an undecanoic acid and a tridecanoic acid.
The molecule <smiles>CC\\1=NC(S/C1=C/COP(=O)(O)O)C(=O)O</smiles> is a 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It derives from a 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-).
The molecule <smiles>[NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of UDP-alpha-D-kanosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>OC(CCC=CCC=CCC=CCC=CCCCC(O)=O)CC</smiles> is 18-Hydroxyarachidonic acid. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.