mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@]12(C[C@]3([C@](C(CCC1=C(CC2)C(C)C)=C)(CC[C@H]3C)[H])[H])C</smiles> is A diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR  isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa. It has the role of fungal metabolite. It is also related to or classified as diterpene . It is also related to or classified as organic tricyclic compound, olefinic compound.
The molecule <smiles>O1[C@@H](OC2=C(O)C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C2O)C(O)[C@@H](O)[C@H](O)C1</smiles> is Scutellarein 6-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(OCC)=O)Cl)=O)C(F)F)C</smiles> is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has S configuration. Its functional parent is (S)-carfentrazone. It is also related to or classified as ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate .
The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(OCC)=O)Cl)=O)C(F)F)C</smiles> is an ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate that has R configuration. Its functional parent is (R)-carfentrazone. It is also related to or classified as ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate .
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC(OC)=C(O)C=C4)CO</smiles> is Quercetagetin 3'-methylether 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6O)CO)=CC=7OCOC7C5</smiles> is Sesaminol glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(OCC)=O)Cl)=O)C(F)F)C</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has the role of proherbicide. It is also related to or classified as ethyl ester .
The molecule <smiles>[O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O</smiles> is fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C1CCC([C@]2([C@@]13[C@@]4([C@@]([C@@H](C2)O)(C=C(CC4)C(C)C)OC3=O)[H])[H])(C)C</smiles> is an abietane diterpenoid found in the medicinal plant Isodon rubescens that is 7alpha,8beta-dihydroxyabiet-13-ene in which the 20-methyl group has undergone formal oxidation to the corresponding carboxy group and condensed with the 8-hydroxy group to give the corresponding gamma-lactone. It has shown inhibitory activity against biofilm formation of the dental bacterium Streptococcus mutans. It has the role of antibacterial agent. It has the role of plant metabolite. 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 abietane diterpenoid, tetracyclic diterpenoid, olefinic compound.
The molecule <smiles>O1C(C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO</smiles> is Kaempferol 3-alpha-L-arabinofuranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@@]2([NH+]3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)O)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@@H](C(O)=O)Cl)=O)C(F)F)C</smiles> is A 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid that has S configuration. It is also related to or classified as 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid .
The molecule <smiles>CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the (S)-(-)-enantiomer of bupivacaine. It has the role of local anaesthetic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of adrenergic antagonist. It has the role of amphiphile. It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide .
The molecule <smiles>[Li+]</smiles> is lithium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as alkali metal cation, monovalent inorganic cation.
The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)C[C@H](C(O)=O)Cl)=O)C(F)F)C</smiles> is A 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid that has R configuration. It is also related to or classified as 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid .
The molecule <smiles>[Na+].[Na+].O[B-]1(O)OO[B-](O)(O)OO1</smiles> is sodium perborate. It has the role of bleaching agent. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@]([H])([C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C</smiles> is A bile acid anion that is the conjugate base of avicholic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(O)=O)Cl)=O)C(F)F)C</smiles> is A member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as monocarboxylic acid, triazoles, monochlorobenzenes.
The molecule <smiles>CCCCCCC/C=C/C(=O)OCC</smiles> is a fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-decenoic acid.
The molecule <smiles>C[C@@](CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is tetraanion of 4-CDP-2-C-methyl-D-erythritol 2-phosphate arising from deprotonation of phosphate and diphosphate groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[NH3+][C@@H](CCSCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of L-homolanthionine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. Its functional parent is L-homocysteine zwitterion. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C12=C(NCC(=N1)CNC3=CC=C(C(O)=O)C(=C3)O)N=C(N)NC2=O</smiles> is A member of the class of pteroic acids that is 7,8-dihydropteroic acid carrying a phenolic hydroxy substituent at the position ortho to the carboxylic acid function. It has the role of bacterial xenobiotic metabolite. Its functional parent is 7,8-dihydropteroic acid. It is also related to or classified as monohydroxybenzoic acid, pteroic acids.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C(OC)=C(O)C4OC)COC(=O)CC(O)(COC=O)C</smiles> is Sudachiin B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC(=O)[C@H](C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C</smiles> is A methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate that is the less active S-enantiomer of benalaxyl. It is also related to or classified as methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)alaninate . It is also related to or classified as L-alanine derivative.
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])[NH3+])=O</smiles> is an alpha-amino acid zwitterion resulting from a transfer of two protons from the carboxy groups to the amino groups of nocardicin C; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>[C@@H]1(CCC([C@@]2([C@]13[C@H]4[C@@]5([C@@]([C@H]2O)(OC3)O)[C@@H]([C@@](CC4)(C(C5=O)=C)[H])O)[H])(C)C)O</smiles> is an organic heteropentacyclic compound and ent-kaurane diterpenoid with formula C20H28O6 isolated from the leaves of the medicinal herb Rabdosia rubescens. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of anti-asthmatic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as ent-kaurane diterpenoid, organic heteropentacyclic compound, cyclic hemiketal.
The molecule <smiles>CCCCCCOc1ccccc1C(N)=O</smiles> is an benzamide that is salicylamide in which the phenolic hydroxy group has been converted into the corresponding hexyl ether. It has been used as a topical antifungal agent. It has the role of antifungal agent. Its functional parent is salicylamide. It is also related to or classified as benzamides, aromatic ether.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3CC[C@H](OC3C=C(OC)C2)C4=CC=C(OC)C=C4)CO</smiles> is Dichotosin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(CCC[C@@]2(C)[C@@]1([H])CC[C@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C</smiles> is A tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has the role of plant metabolite. It is also related to or classified as organic heterotricyclic compound, labdane diterpenoid, cyclic ether, tricyclic diterpenoid.
The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)c3c(cc(C)c(O)c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O</smiles> is Protorifamycin I. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC([C@]2([C@]1([C@@]3([C@@H](CC2)C)O[C@@](CC3)(C)C=C)C)[H])(C)C</smiles> is A tricyclic diterpenoid that is an intermediate in the biosynthesis of marrubiin by the medicinal plant Marrubium vulgare. It has the role of plant metabolite. It is also related to or classified as labdane diterpenoid, oxaspiro compound, tricyclic diterpenoid.
The molecule <smiles>[H]C(=O)C1=CN(CC2=CC=C(Cl)C=C2)C2=CC=CC=C12</smiles> is A member of the class of indoles that is 1H-indole substituted by 4-chlorobenzyl and formyl groups at positions 1 and 3, respectively. It is an anti-cancer agent that is active against lung cancer cells with K-Ras mutations. It has the role of antineoplastic agent. It has the role of apoptosis inducer.  It is also related to or classified as arenecarbaldehyde . It is also related to or classified as indoles, monochlorobenzenes.
The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N)O)=O)O)[H]</smiles> is A member of the class of tetracyclines that is anhydrotetracycline in which the two methyl groups attached to the nitrogen have both been replaced by hydrogen. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>O.[Na+].C1C[C@]2(C(=CC[C@]3([C@]4([C@](CC[C@]23[H])(C(CC4)=O)C)[H])[H])C[C@H]1OS([O-])(=O)=O)C.O</smiles> is prasterone sodium sulfate. Its functional parent is dehydroepiandrosterone. It is also related to or classified as steroid sulfate.
The molecule <smiles>[C@@]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of peregrinol diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[NH3+][C@@H](CSC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid zwitterion that is the dizwitterionic form of L-lanthionine obtained by migration of protons from both carboxy groups to the amino groups; major species at pH 7.3. Its functional parent is L-cysteine zwitterion. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>[NH4+].N#C[S-]</smiles> is (15N)Ammonium (15N)thiocyanate. Its functional parent is ammonium thiocyanate. It is also related to or classified as (15)N-modified compound.
The molecule <smiles>C(/C(=C/CC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)/C)CC=C(C)C</smiles> is an acyclic sesquarterpene that is 3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene carrying six methyl substituents at positions 7, 11, 15, 19, 23 and 27 (the all-E geoisomer). It has the role of bacterial metabolite. Its functional parent is trans-beta-farnesene. It is also related to or classified as polyene, sesquarterpene.
The molecule <smiles>[NH4+].[S-]C#N</smiles> is the organic ammonium salt of thiocyanic acid. It is also related to or classified as organic ammonium salt.
The molecule <smiles>CC(=CCC/C(/C)=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C</smiles> is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the all-E geoisomer). It has the role of bacterial metabolite. Its functional parent is trans-beta-farnesene. It is also related to or classified as triterpene . It is also related to or classified as polyene.
The molecule <smiles>CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=C1N=C(C(F)=C2)C1=C(F)C=CC=C1O</smiles> is A pyridopyrimidine that is pyrido[2,3-d]pyrimidin-2(1H)-one substituted by 4-methyl-2-(propan-2-yl)pyridin-3-yl, (2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl, fluoro and 2-fluoro-6-hydroxyphenyl groups at positions 1, 4, 6 and 7, respectively. It is approved for the treatment of patients with non-small cell lung cancer having KRAS(G12C) mutations. It has the role of antineoplastic agent. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as phenols . It is also related to or classified as pyridopyrimidine .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as acrylamides, methylpyridines, N-acylpiperazine, tertiary amino compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(C=C)=C)/C)/C)/C)C</smiles> is A sesterterpene that is beta-farnesene in which one of the terminal methyl hydrogens has been replaced by a geranyl group. It has the role of bacterial metabolite. Its functional parent is trans-beta-farnesene. It is also related to or classified as sesterterpene . It is also related to or classified as polyene.
The molecule <smiles>CC1(CCC[C@]2(C)[C@]1([H])CC[C@@]3(O[C@@](CC[C@@]23[H])(C)C=C)C)C</smiles> is A tricyclic diterpenoid that is isolated from plants and fungi and exhibits anti-bacterial protperties. It has the role of antibacterial agent. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as organic heterotricyclic compound, labdane diterpenoid, cyclic ether, tricyclic diterpenoid.
The molecule <smiles>[C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH3+])[O-])=O)O)[H]</smiles> is A zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as zwitterion .
The molecule <smiles>COC1=CC(=C(C=C1Cl)OC)Cl</smiles> is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide.
The molecule <smiles>[H]C(C)=CCCC(O)=O</smiles> is A hexenoic acid with the double bond at position 4. It is also related to or classified as hexenoic acid.
The molecule <smiles>[C@@H]1(CC/C(/C)=C/COP(OP(=O)([O-])[O-])(=O)[O-])[C@](CC[C@]2([C@@]1(C)CCCC2(C)C)[H])(O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of ent-copal-8-ol diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@H]2C3=C(C(O)=CC(=C3C[C@@H]2C(=C)C)O)C=O</smiles> is (+)-pestalachloride F. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC2=C(C=C1)C=3CC[N+]4=CC(=C[C@@](C4)(C[C@H](C3N2)C(OC)=O)[H])CC</smiles> is (-)-16-carbomethoxycleaviminium.  It is also related to or classified as methyl ester . It is also related to or classified as organic tetracyclic compound, alkaloid ester, monoterpenoid indole alkaloid.
The molecule <smiles>N(CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-])C(=O)CCCCCCC/C=C\CCCCCCCC</smiles> is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. Its functional parent is oleate. Its functional parent is margarate. It is also related to or classified as N-oleoyl-1,2-diacyl-sn-glycero-3-phosphoethanolamine(1-) .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of etiocholan-3alpha-ol-17-one 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].O[B-]1(O)OO[B-](O)(O)OO1</smiles> is disodium perborate hexahydrate. It has the role of bleaching agent. It is also related to or classified as hydrate.
The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O</smiles> is A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has the role of anticoronaviral agent. It has the role of mycotoxin. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of xenobiotic. It has the role of immunosuppressive agent. It has the role of EC 1.1.1.205 (IMP dehydrogenase) inhibitor. It has the role of Penicillium metabolite. It has the role of environmental contaminant. Its functional parent is hex-4-enoic acid. It is a conjugate acid of mycophenolate.  It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid, 2-benzofurans.
The molecule <smiles>N(C(CCCCCCCCCCCCCCC)=O)CCOP(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)[O-]</smiles> is an N-hexadecanoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. Its functional parent is margarate. Its functional parent is hexadecanoate. It is also related to or classified as N-hexadecanoylphosphatidylethanolamine(1-) .
The molecule <smiles>O=C(CCCCCCCCCCCC)C=CC=CC(O)=O</smiles> is Oxo-octadecadienoic acid. It is also related to or classified as octadecanoid, oxo fatty acid.
The molecule <smiles>C1CCC([C@@]2([C@@]1([C@]3([C@]4(CC2)CC([C@H](C3)CC4)=C)[H])C)[H])(C)C</smiles> is A diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16. It has the role of plant metabolite.  It is also related to or classified as diterpene . It is also related to or classified as polycyclic hydrocarbon, olefinic compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CCC4=O)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of etiocholan-3alpha-ol-17-one 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]</smiles> is A phosphatidylethanolamine 34:0 zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It is also related to or classified as phosphatidylethanolamine 34:0 zwitterion .
The molecule <smiles>CCCCC(O)CCCCCCCO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 8. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>N[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> is the pyranose form of D-kanosamine. Its functional parent is D-glucopyranose. It is also related to or classified as D-kanosamine.
The molecule <smiles>C(C[NH3+])OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)[O-]</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. Its functional parent is hexanoate. Its functional parent is heptanoate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>O[C@]12CC[C@H]([C@@](C1=O)(CC=C(C)C)C(=O)C=C2)C3=CC=C(O)C=C3</smiles> is (+)-Acutifolin A.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>C(C[NH3+])OP(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)[O-]</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. Its functional parent is hexanoate. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>[Sc+3]</smiles> is A monoatomic trication derived from scandium. It is also related to or classified as scandium cation.