mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, diterpene lactone, tetracyclic diterpenoid.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is an arabinotetraose in which the four arabinofuranose residues are in a beta(1->2), alpha(1->5) and alpha(1->5) linear sequence (with alpha-configuration at the reducing end). Corresponds to part of the lipoarabinomannam from Mycobacterium leprae and M. tuberculosis. It has the role of epitope. It is also related to or classified as arabinotetraose .
The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)OC(C(OCCCC)=O)C)C(F)(F)F</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. Its functional parent is butan-1-ol. Its functional parent is 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid.  It is also related to or classified as carboxylic ester .  It is also related to or classified as organofluorine compound . It is also related to or classified as pyridines, aromatic ether.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol having a side chain composed of seven isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>C=1C(C2=CN=C(N2)[C@]3(N(CCC3)C([C@H](C(C)C)NC(=O)OC)=O)[H])=CC4=C(C1)N5C(=C4)C=6C=CC(=CC6O[C@H]5C=7C=CC=CC7)C=8NC(=NC8)[C@@]9(CCCN9C(=O)[C@@H](NC(=O)OC)C(C)C)[H]</smiles> is A complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has the role of antiviral drug. It has the role of hepatoprotective agent. It has the role of hepatitis C virus nonstructural protein 5A inhibitor. It is also related to or classified as carbamate ester, imidazoles, ring assembly, organic heterotetracyclic compound, N-acylpyrrolidine, L-valine derivative.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-galactose 1-phosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of an alpha-D-galactose 1-phosphate. It is an enantiomer of an alpha-L-galactose 1-phosphate(2-).
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC(C)=O</smiles> is N-acetylgitingensine. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>CC[C@H](CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a 18-HETE(1-) that is the conjugate base of 18(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 18(R)-HETE.
The molecule <smiles>CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as epoxide . It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, diterpene lactone.
The molecule <smiles>CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC</smiles> is Isradipine. It is also related to or classified as methyl ester . It is also related to or classified as isopropyl ester .  It is also related to or classified as dihydropyridine . It is also related to or classified as benzoxadiazole.
The molecule <smiles>OCCc1ccccc1O</smiles> is A phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has the role of metabolite. Its functional parent is 2-phenylethanol. It is also related to or classified as phenols .
The molecule <smiles>C(C(C(=O)O)O)(C(=O)O)N</smiles> is a hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is a hydroxy-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and an aspartic acid derivative.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> is N-methylgitingensine. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1,6-anhydro-N-acetyl-beta-muramic acid.
The molecule <smiles>CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as bridged compound, cyclic terpene ketone, abietane diterpenoid.
The molecule <smiles>CCN(CC)CCNC(=O)c1ccc(cc1)N=O</smiles> is A benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is also related to or classified as benzamides, nitroso compound.
The molecule <smiles>C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1</smiles> is A sesquarterpene that is 1,4-cyclohexadiene bearing a methyl substituent at position 1 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 4. It is also related to or classified as cyclohexadiene . It is also related to or classified as sesquarterpene.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> is Gitingensine. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>C(CN)CNCCSP(=O)(O)O</smiles> is an organic thiophosphate that is the S-phospho derivative of 2-[(3-aminopropyl)amino]ethanethiol. A prodrug for the free thiol, WR-1065, which is used as a cytoprotectant in cancer chemotherapy and radiotherapy. It has a role as a prodrug, a radiation protective agent and an antioxidant. It is a diamine and an organic thiophosphate. It derives from a cysteamine.
The molecule <smiles>CC(C)C1=C[C@]2(O)CC[C@H]3[C@]4(C)CCC[C@]3(C(=O)OC4)C2=CC1=O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, diterpene lactone, tetracyclic diterpenoid.
The molecule <smiles>CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1</smiles> is A benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-(diethylamino)ethylamine. It has the role of anti-arrhythmia drug. It is also related to or classified as acetamides, benzamides.
The molecule <smiles>C[S+](C)CC[C@@H](C(=O)O)N</smiles> is a sulfonium compound that is the conjugate acid of S-methyl-L-methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]1([H])[C@H](CC[C@@]3(C)C2=C)C(C)C</smiles> is A sesquiterpene that is octahydro-1H-1,4-methanoindene bearing methyl, isopropyl and methylidene substituents at positions 4, 7 and 8 respectively (the 1R,3aS,4R,7R,7aR-isomer). It has the role of fungal metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C</smiles> is a diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a diastereoisomeric mixture, a valinamide fungicide and a carbamate fungicide. It contains a L-(R)-iprovalicarb and a L-(S)-iprovalicarb.
The molecule <smiles>C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4</smiles> is an organic cation that is the conjugate acid of serpentine. It is the major species at pH 7.3. It is a conjugate acid of a serpentine.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])[C@H](O)C=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> is 7alpha-Hydroxyparavallarine. It has the role of metabolite. It is also related to or classified as steroid lactone.
The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)[C@H](C)O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\CCCCCCCCC</smiles> is 12beta-acetoxyhuratoxin. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCN(CC)CCNC(=O)c1ccc(NO)cc1</smiles> is A benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has the role of drug metabolite. It is also related to or classified as benzamides, hydroxylamines.
The molecule <smiles>[H][C@@]12[C@@H](CC[C@]3(C)C1C(=C)CC[C@@]23[H])C(C)C</smiles> is A sesquiterpene that is tricyclo[4.4.0.0(2,7)]decane bearing methyl, isopropyl and methylene substituents at positions 1, 8 and 3 respectively (the 1S,6S,7S,8S-diastereomer). It is also related to or classified as sesquiterpene . It is also related to or classified as bridged compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)O</smiles> is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid and a member of phenols. It derives from a 17beta-estradiol. It derives from a hydride of an estrane.
The molecule <smiles>CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC</smiles> is a phthalate ester that is the diester obtained by the formal condensation of the carboxy groups of phthalic acid with two molecules of butan-1-ol. Although used extensively as a plasticiser, it is a ubiquitous environmental contaminant that poses a risk to humans. It has a role as an environmental contaminant, a teratogenic agent, a plasticiser, a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a phthalate ester and a diester. It derives from a butan-1-ol.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)NC</smiles> is Paravallarine. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])NC(=O)C)O</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-threonine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-threonine.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@]4(O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C)\C=C\C=C\C=C/CCC</smiles> is kirkinine D. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both lauroyl. Its functional parent is dodecanoic acid. It is also related to or classified as phosphatidylglycerol . It is also related to or classified as dodecanoate ester .
The molecule <smiles>[H][C@@]12C=C(C)CC[C@]1([H])C(=C)CC[C@H]2C(C)C</smiles> is A sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer).  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes, carbobicyclic compound.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC=C5C[C@@H](N)CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> is 3-epi-gitingensine. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+])CCO</smiles> is conjugate base of 20-hydroxy-leukotriene E4. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene E4.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@](C[C@H]3C)(O4)C(C)=C</smiles> is simplexin. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both palmitoyl. Its functional parent is hexadecanoic acid. It is also related to or classified as phosphatidylglycerol .
The molecule <smiles>[H][C@@]12C=C(C)CC[C@]1([H])C(C)=CC[C@H]2C(C)C</smiles> is A sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene which is substituted at position 1 by an isopropyl group and at positions 4 and 7 by methyl groups (the 1S,4aS,8aR-diastereoisomer). It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is A 17beta-hydroxy steroid that is testosterone in which the 4-5 double bond has been reduced to a single bond with unspecified configuration at position 5. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo steroid .
The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CC[C@@H]3O</smiles> is Steperoxide B. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CC(CCCCCCC1C(O1)CCCCCCCC(=O)O)O</smiles> is an epoxy fatty acid that is 9,10-epoxyoctadecanoic acid (9,10-epoxystearic acid) carrying an additional hydroxy substituent at position 17. It is an epoxy fatty acid, a hydroxyoctadecanoic acid and an (omega-1)-hydroxy fatty acid. It derives from a 9,10-epoxyoctadecanoic acid. It is a conjugate acid of a 9,10-epoxy-17-hydroxyoctadecanoate.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@@]1([H])[C@]13O[C@@]4(CCCCCCCCC)O[C@H]([C@]21[H])[C@@](O4)([C@H](OC(C)=O)[C@H]3C)C(C)=C</smiles> is Gnidiglaucin. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylglycerol in which the phosphatidyl acyl groups are both linoleoyl. It is also related to or classified as phosphatidylglycerol .
The molecule <smiles>S(OC=1C=C2OC(C3=CC(O[C@@H]4OC([C@@H](O)C(O)C4O)CO)=C(O)C=C3)=CC(=O)C2=C(O)C1)(O)(=O)=O</smiles> is Luteolin 7-sulfate-3'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). Its functional parent is scyllo-inositol. It is also related to or classified as tetrahydroxycyclohexanone.
The molecule <smiles>C1=CC2=C(C=CNC2=O)C(=C1)O</smiles> is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.
The molecule <smiles>CC1(C)CCC(=O)[C@]2(C)OO[C@H]3C[C@]12CCC3=O</smiles> is Talaperoxide D. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of calcidiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 3-O-(beta-D-glucuronide).
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotides B. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>CC(C)=CCC\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\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion which is obtained from all-trans-decaprenyl diphosphate by removal of the three protons from the diphosphate group. The major species at pH 7.3. It is also related to or classified as polyprenol phosphate anion, polyprenol diphosphate(3-), all-trans-polyprenyl diphosphate(3-).
The molecule <smiles>OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of both phosphate OH groups of salicin-6-phosphate; major species at pH 7.3. Its functional parent is beta-D-glucose 6-phosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@]12CCC3=O</smiles> is Talaperoxide C. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE that is (5Z,8Z,11Z,13E,15R)-icosa-5,8,11,13-tetraenoic acid with the hydroperoxy group located at position 15 (the R-enantiomer). It is a conjugate acid of a 15(R)-HPETE(1-). It is an enantiomer of a 15(S)-HPETE.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotide A. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>ClC(=O)c1ccccc1Cl</smiles> is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. Its functional parent is 2-chlorobenzoic acid. It is also related to or classified as acyl chloride, monochlorobenzenes.
The molecule <smiles>COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC</smiles> is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2,2'-dione in which both hydroxyl hydrogens are substituted by methyl groups. It is also related to or classified as carotenone, carotenoid ether.
The molecule <smiles>C(CS(=O)(=O)O)C(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is homocysteine in which the thiol group has benn oxidised to the corresponding sulfonic acid. It is an amino sulfonic acid, a carboxyalkanesulfonic acid and a non-proteinogenic alpha-amino acid. It derives from a homocysteine.
The molecule <smiles>CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@@]2(C)C(=O)CCC3(C)C</smiles> is Talaperoxide B. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-3,6-dideoxy-D-mannose(2-) in which the anomeric centre of the sugar component has alpha-configuration; major species at pH 7.3. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-mannose.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)[C@@H](OC(C)=O)[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotide D. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)C(C)(C)OC</smiles> is A carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is also related to or classified as carotenone, carotenoid ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)N)CO)O)OC2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a derivative of L-serine having a 3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl moiety attached to the side-chain oxygen. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an O-(3-O-D-galactosyl-N-acetyl-beta-D-galactosaminyl)-L-serine zwitterion.
The molecule <smiles>CC(NC(C(O)=O)CCSC)=O</smiles> is A methionine derivative that is methionine in which one of the amine hydrogens is substituted by an acetyl group. It is a conjugate acid of N-acetylmethioninate.    It is also related to or classified as methyl sulfide . It is also related to or classified as methionine derivative, monocarboxylic acid, N-acyl-amino acid.
The molecule <smiles>CC(=O)O[C@H]1CC[C@]23C[C@@H]1OO[C@]2(C)C(=O)CCC3(C)C</smiles> is Talaperoxide A. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)O</smiles> is a member of the class of phenols that is phenol substituted with a tert-butyl group at position 4. It has a role as an allergen.
The molecule <smiles>[H][C@@]12O[C@]1(CO)[C@@H](O)[C@]13O[C@](C)(OC1=O)[C@]1([H])[C@H](C)CCCCCCC[C@@]45O[C@@H]6[C@@]2([H])[C@](O4)([C@H](C)C[C@@]6(O5)C(C)=C)[C@@]31[H]</smiles> is Pimelotide C. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>C=1C(=CC=C(C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O)NC(=O)C</smiles> is A beta-D-glucosiduronate that is the conjugate base of acetaminophen O-beta-D-glucosiduronic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as beta-D-glucosiduronate .
The molecule <smiles>[NH3+]C(CC1CCC(O)C=C1)C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of tetrahydrotyrosine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)\C=C\c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(CO)\C2=O)C3(C)C)[C@H]1O</smiles> is A lathyrane diterpenoid isolated from the roots of  Euphorbia micractina. It is also related to or classified as epoxide . It is also related to or classified as cinnamate ester, lathyrane diterpenoid.