mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8O)CO)C7(C)C)[H])[H])C</smiles> is isomogroside V. It has the role of plant metabolite.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(O)=O</smiles> is A  ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidized to a keto group. It has the role of human metabolite. It is also related to or classified as ketogluconic acid.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 20-oxo steroid that is pregn-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a C21-steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a pregnane.
The molecule <smiles>O=C1c2ccccc2O\C1=C/c1ccccc1</smiles> is A simplest memebr of the class of aurones that is 1-benzofuran-3(2H)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the Z-isomer).  It is also related to or classified as aurones . It is also related to or classified as cyclic ketone.
The molecule <smiles>[C@@H]1(CC[C@]2([C@]3([C@@]1(CC[C@@](C3)(C)O2)[H])[H])C(C)C)C</smiles> is A tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>C1CSSC1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase and a lipoyl group attached to one of the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate, a member of dithiolanes and an acyclic mixed acid anhydride. It derives from an adenosine 5'-monophosphate, a lipoic acid and an octanoic acid. It is a conjugate acid of a lipoyl-AMP(1-).
The molecule <smiles>[H][C@@]12C[C@@]3(C)C(=O)[C@@]4(C)C[C@]1(CC[C@]1([H])[C@]2(C)C=CC(=O)OC1(C)C)[C@@]31COC(=O)[C@H]1[C@H]4OC(C)=O</smiles> is A meroterpenoid that is andilesin A in which the hydroxy group at position 4 is replaced by a acetyloxy group. It has the role of fungal metabolite. Its functional parent is andilesin A. It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as cyclic ketone, epsilon-lactone, organic heterohexacyclic compound, meroterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 5. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>Cl.Cl.OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> is the dihydrochloride salt of cis-flupenthixol. It has the role of geroprotector. It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@]12(C([C@@]3(CC(CC[C@@]3([C@@H](C1)O)C)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C</smiles> is 16alpha-hydroxy-beta-amyrin. Its functional parent is beta-amyrin. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-]</smiles> is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a food component and a plant metabolite. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.
The molecule <smiles>C1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@H]6[C@H](CCC(=O)[C@H]6C[C@]5(C(=O)N3[C@H]2[C@H]1O)SS4)O</smiles> is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone and a diol.
The molecule <smiles>[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21</smiles> is (+)-calycanthidine. Its functional parent is (+)-chimonanthine. It is also related to or classified as calycanthidine .
The molecule <smiles>[O-]Cl</smiles> is hypochlorite. It is also related to or classified as chlorine oxoanion, chlorine oxide, monovalent inorganic anion.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](C(C)(C)O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> is isomogroside IV. It has the role of plant metabolite.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>C=1(C(=NN(C1O)C)C)C(C2=CC=C(C=C2Cl)Cl)=O</smiles> is A member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor.  It is also related to or classified as dichlorobenzene . It is also related to or classified as acetophenones, organic hydroxy compound, pyrazole pesticide, pyrazoles.
The molecule <smiles>C1CC2C(C(=C1C)CC=C(CCCC(=CC2)C)C)(C)C</smiles> is sobralene. It has the role of pheromone. It is also related to or classified as diterpene .
The molecule <smiles>O=C1C2=C(C(=O)C=3C1=C(O)C4=C([C@@H](O)C[C@]([C@@H]4O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N(C)C)C)(O)CC)C3)C(O)=CC=C2O</smiles> is Alldimycin C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1=C(C2(C(=CC1=[N+]([O-])[O-])[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[N+](=O)[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. It derives from an ATP(4-). It is a conjugate base of a TNP-ATP.
The molecule <smiles>O(C[C@H](C(CO)=O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 4-phosphate. Major structure at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1CC(=C[C@]2([C@@]1(C(=CC[C@H]2C(C)C)C)[H])[H])C</smiles> is A member of the cadinene family of sesquiterpenes having a 4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene skeleton with 1S,4aR,8aS-stereochemistry. It is isolated from the essential oils of several plant species. It has the role of plant metabolite. It is also related to or classified as cadinene, polycyclic olefin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)CCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 4. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>C1(=CNC=2C1=CC=CC2)\C=C\[N+]#[C-]</smiles> is A 3-(2-isocyanovinyl)indole in which the double bond of the isocyanovinyl group has E (trans-) configuration. It is also related to or classified as 3-(2-isocyanovinyl)indole .
The molecule <smiles>C1=CC=C(C(=C1)CC(=O)[O-])O</smiles> is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (2-hydroxyphenyl)acetic acid.
The molecule <smiles>CCCCOC(=O)C=C</smiles> is an acrylate ester obtained by the formal condensation of the hydroxy group of  butan-1-ol with the carboxy group of  acrylic acid. Its functional parent is acrylic acid. Its functional parent is butan-1-ol. It is also related to or classified as acrylate ester.
The molecule <smiles>[Ga]</smiles> is A metallic element predicted as eka-aluminium by Mendeleev in 1870 and discovered by Paul-Emile Lecoq de Boisbaudran in 1875. Named in honour of France (Latin Gallia) and perhaps also from the Latin gallus cock, a translation of Lecoq. It is also related to or classified as post-transition metal atom, boron group element atom.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@H](C[C@@H]3C=C(C[C@@]3([C@]4(C2=C1C(=O)O4)O)C)C)C</smiles> is a terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite, an antimalarial and an antitubercular agent. It is a terpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.
The molecule <smiles>C1C2=CC(CC[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@H]4OS(=O)([O-])=O)[H])C)[H])C)=O</smiles> is epitestosterone sulfate(1-). It is also related to or classified as steroid sulfate, androstane conjugate.
The molecule <smiles>C[C@H]1CC\C=C(C)/CC2=C1CC(C)(C)C2</smiles> is A bicyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>COCCOCCOCCOCCOCCOCCOCCOCCOCCO</smiles> is nonaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a nonaethylene glycol.
The molecule <smiles>[C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CC[C@H]3C(C)(C)O3)\C)\C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as epoxide . It is also related to or classified as organic anionic group.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 3. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
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@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)/C(=C/CC[C@@](C)(C=C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O)O)O)/C)O)O)/C)O)O)/C)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has a role as an antineoplastic agent and a plant metabolite. It is an enoate ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>[C@@]12([C@H](C)O1)C(O[C@H]3[C@@]4(N(CC=C4COC([C@]([C@@H](C2)C)(CO)O)=O)CC3)[H])=O</smiles> is 18-hydroxyjacobine. Its functional parent is jacobine. It is also related to or classified as pyrrolizine alkaloid.
The molecule <smiles>C12=CC(=C(C=C1O[C@@]3([C@]2(COC4=C3C=CC(=C4)O)[H])[H])O)OC</smiles> is A member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. Its functional parent is (6aR,11aR)-3,9-dihydroxypterocarpan. It is also related to or classified as pterocarpans . It is also related to or classified as aromatic ether, organic heterotetracyclic compound.
The molecule <smiles>CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O</smiles> is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is a conjugate base of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA.
The molecule <smiles>CN1CCC2(C1Nc1ccccc21)C12CCN(C)C1N(C)c1ccccc21</smiles> is calycanthidine. Its functional parent is chimonanthine. It is also related to or classified as aminal . It is also related to or classified as organonitrogen heterocyclic compound, calycanthaceous alkaloid.
The molecule <smiles>[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(C)=C5/N[C@]1(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O</smiles> is hydrogenobyrinic acid a,c-diamide. Its functional parent is hydrogenobyrinic acid. It is a conjugate acid of hydrogenobyrinic acid a,c-diamide(4-). It is a conjugate acid of hydrogenobyrinic acid a,c-diamide(2-). It is also related to or classified as precorrin.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@@H]([C@@H]1O)O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6-deoxo-28-norcastasterone. It is also related to or classified as a C27-steroid .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as phytosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>CC(=C)C1CCC(=CC1)CO</smiles> is a limonene monoterpenoid consists of a cyclohexene ring substituted by a hydroxymethyl and a prop-1-en-2-yl group at positions 1 and 4 respectively. It is a constituent of a variety of essential oils including lavender. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>OC[C@H]1OC(=O)[C@@H](NC(=O)CO)[C@@H](O)[C@@H]1O</smiles> is N-glycoloyl-D-mannosaminolactone. Its functional parent is 2-amino-2-deoxy-D-mannonic acid. It is also related to or classified as N-acyl-D-mannosaminolactone .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having palmitoyl (hexadecanoyl) as the acyl substituent. It has the role of metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C1=C([C@@]2(CC[C@@]2([C@@]3([C@]1(CC(C3)(C)C)[H])[H])C)[H])C</smiles> is A tricyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C)O</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 2. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>C12=C(N=C(C=N1)[C@@H]([C@@H](C)O)O)C(NC(=N2)N)=O</smiles> is A biopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration. It is also related to or classified as biopterin .
The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[O-])[N+]#[C-]</smiles> is (2S)-3-(1H-indol-3-yl)-2-isocyanopropanoate. Its functional parent is L-tryptophan. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is bhas#28 in which the hydroxy group at position 4 of the ascarylopyranose moiety has been has been converted to the corresponding 1H-indole-3-carboxylate ester. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#28 and a (3R,15R)-3,15-dihydroxypalmitic acid.
The molecule <smiles>CCC1(CC)CCNC1=O</smiles> is A pyrrolidin-2-one substituted by two ethyl groups at position 3. It has the role of geroprotector. It has the role of anticonvulsant. It is also related to or classified as pyrrolidin-2-ones .
The molecule <smiles>CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1</smiles> is A  dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has the role of hapten. Its functional parent is succinic acid. It is also related to or classified as dicarboxylic acid monoamide, organic phosphonate.
The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a glycerophospholipid that is sn-glycerol 1-phosphate carrying two O-phytanyl groups at positions 2 and 3. It derives from a 2,3-di-O-phytanyl-sn-glycerol. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate(2-).
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6alpha-hydroxy-28-nortyphasterol. It is also related to or classified as a C27-steroid . It is also related to or classified as phytosteroid, 3alpha-sterol, 6alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>[H][C@@]12CC[C@H](C)\C1=C\[C@@]1(C)CCC(C)(C)[C@]1([H])C\C=C(C)/C2</smiles> is A tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in an engineered Streptomyces host. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>O=C(OC)CCC(CCCCCC(CC)C)C</smiles> is methyl 4,10-dimethyldodecanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide comprising a linear trisaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactosyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->6) an N-acetyl-beta-D-glucosamine residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C(\[N+]#[C-])=C/C1=CC=C(C=C1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)NC(C)=O)O)O</smiles> is an isocyanide that is the 4-acetamido-4,6-dideoxy-beta-L-galactopyranoside of p-[(E)-2-isocyanovinyl]phenol. Produced by the gram-negative insect pathogens, Xenorhabdus nematophila and Photorhabdus luminescens, it is a potent nanomolar-level inhibitor of phenoloxidase, a key component of the insect's innate immune system. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as isocyanide . It is also related to or classified as acetamides, olefinic compound.
The molecule <smiles>C1=CC(=CC(=C1)C(F)(F)F)/C=C/C(=O)O</smiles> is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
The molecule <smiles>O=C1C=c2cc[nH]c2=CC1=O</smiles> is indole-5,6-quinone. It has the role of mouse metabolite. It is also related to or classified as indoledione, orthoquinones.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)COS(=O)(=O)O)CO)O)O)O)O)O</smiles> is an amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue. It is an oligosaccharide sulfate and an amino pentasaccharide.
The molecule <smiles>O1CC=2C(=C(O)C(=C(O)C2C)C/C=C(/CCC([O-])=O)\C)C1=O</smiles> is major microspecies at pH 7.3. Its functional parent is mycophenolate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O(P(OP(OC[C@H]([C@H]([C@H](C([H])=O)O)O)O)(=O)[O-])(=O)[O-])C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C(N=C(C=C2)N)=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribose. Major microspecies at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCC(O)C(C)\C=C(\C)/C=C/C1=C(C)C(O)=C(C)C(=O)O1</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one in which the hydrogens at positions 3, 4, 5 and 6 are replaced by methyl, hydroxy, methyl and (1Z,3Z,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dien-1-yl groups, respectively. It is a polyketide isolated from the marine actinomycete Salinispora pacifica. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as diol . It is also related to or classified as polyketide . It is also related to or classified as heteroaryl hydroxy compound, 2-pyranones, olefinic compound.
The molecule <smiles>[H][C@]12CC[C@]3(C)C\C=C(\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C)C(O)=O</smiles> is A sesterterpenoid with formula C25H38O2 which is isolated from the fungus Emericella variecolor. It has the role of Aspergillus metabolite. It is a conjugate acid of stellatate. It is also related to or classified as monocarboxylic acid, sesterterpenoid, polycyclic olefin, carbotricyclic compound.
The molecule <smiles>O1C(=O)C([N+]#[C-])=CC2=C1C=C(C(=C2)O)O</smiles> is A hydroxycoumarin that is coumarin substituted by an isocyano group at position 3 and hydroxy groups at positions 6 and 7. It has the role of iron chelator. It has the role of bacterial metabolite. It is also related to or classified as isocyanide . It is also related to or classified as hydroxycoumarin.
The molecule <smiles>C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C</smiles> is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.