mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCC#C</smiles> is an alkyne that is decane carrying a triple bond at position 1. It has the role of metabolite. It is also related to or classified as alkyne . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>C=1C=CC=CC1C2(C(=C2C)C)C</smiles> is A member of the class of benzenes that is benzene substituted by a 1,2,3-trimethyl-2-cyclopropen-1-yl group. It has the role of metabolite. It is also related to or classified as benzenes, cyclopropanes.
The molecule <smiles>CCCCCCCCCCCC(=O)OCCC(C)C</smiles> is A fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has the role of metabolite. Its functional parent is isoamylol. It is also related to or classified as dodecanoate ester .
The molecule <smiles>CC(C)(C)C(=O)OCCc1ccccc1</smiles> is A pivalate ester of  2-phenylethanol. It has the role of metabolite. Its functional parent is 2-phenylethanol. It is also related to or classified as pivalate ester .
The molecule <smiles>CCC(C)(O)C#CC#CC(C)(O)CC</smiles> is an  acetylenic compound that is deca-4,6-diyne substituted by methyl groups at positions 3 and 8 and hydroxy groups at positions 3 and 8 respectively. It has the role of metabolite. It is also related to or classified as diol . It is also related to or classified as acetylenic compound .
The molecule <smiles>C1COCSC1</smiles> is an organosulfur heterocyclic compound and an oxacycle that is a cyclohexane in which the carbon atoms at position 1 and 3 are replaced by an oxygen and sulfur atom respectively. It has the role of metabolite. It is also related to or classified as oxacycle, organosulfur heterocyclic compound.
The molecule <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=N/C)NC.Cl</smiles> is A hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has the role of histological dye. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O</smiles> is A tetratriacontapentaenoate that is the conjugate base of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetratriacontapentaenoate .
The molecule <smiles>Nc1ccc2c(O)cc(cc2c1)S(O)(=O)=O</smiles> is an  aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has the role of metabolite. It is also related to or classified as naphthols, aminonaphthalenesulfonic acid.
The molecule <smiles>CC(=O)OCCCCOC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of butane-1,4-diol with two molecules of acetic acid. It has the role of metabolite. Its functional parent is butane-1,4-diol. It is also related to or classified as acetate ester .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an octatriacontapentaenoate that is the conjugate base of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octatriacontapentaenoate .
The molecule <smiles>CC(=O)OCCOCCOC(C)=O</smiles> is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively. It has the role of metabolite. Its functional parent is diethylene glycol. It is also related to or classified as acetate ester .
The molecule <smiles>O(CC(C)CC)C(CCCCCCCCC)=O</smiles> is A decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid (capric acid) with the alcoholic hydroxy group of 2-methylbutan-1-ol. It has the role of metabolite. Its functional parent is 2-methylbutan-1-ol. It is also related to or classified as decanoate ester .
The molecule <smiles>CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)\N=N\c1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C</smiles> is an iminium ion that is the cationic component of alcian yellow. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as iminium ion, benzothiazoles.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O</smiles> is A C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has the role of human metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 17beta-hydroxy steroid .
The molecule <smiles>[Na+].Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S([O-])(=O)=O</smiles> is an organic sodium salt having  3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. It has the role of histological dye. It is also related to or classified as organic sodium salt, organosulfonate salt.
The molecule <smiles>CCOC(=O)CCCCCCCC=C</smiles> is the fatty acid ethyl ester of dec-9-enoic acid. It has the role of metabolite. Its functional parent is dec-9-enoic acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C</smiles> is A member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as aromatic amine, tertiary amino compound, aminoacridines.
The molecule <smiles>CC(=O)CCC=O</smiles> is A ketoaldehyde that is pentanal substituted by an oxo group at position 4. It has the role of metabolite. It is also related to or classified as ketoaldehyde.
The molecule <smiles>CCCCCOC(C)=O</smiles> is an acetate ester of pentanol. It has the role of metabolite. Its functional parent is pentan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>Oc1c(O)c2ncccc2c2C(=O)c3ccccc3C(=O)c12</smiles> is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has the role of acid-base indicator.  It is also related to or classified as phenols . It is also related to or classified as p-quinones, organic heterotetracyclic compound.
The molecule <smiles>[Na+].[Na+].Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organic sodium salt that is the disodium salt of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. Used as a hematoxylin substitute in H&E staining. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt, organosulfonate salt.
The molecule <smiles>C=12C=CC(=CC1OC3=C/C(/C=CC3=C2)=[NH+]/C)NC</smiles> is an iminium ion obtained by protonation of the imino group of acridine red free base. It is a conjugate acid of acridine red 3B free base. It is also related to or classified as iminium ion.
The molecule <smiles>CCCCCC(=O)OCCC</smiles> is A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with  propan-1-ol. It has the role of metabolite. Its functional parent is propan-1-ol. It is also related to or classified as hexanoate ester .
The molecule <smiles>CCNC(C)=O</smiles> is A member of the class of acetamides that is the N-ethyl derivative of acetamide. It has the role of metabolite. It is also related to or classified as acetamides.
The molecule <smiles>CCCCCOC(=O)CC</smiles> is A propanoate ester of pentan-1-ol. It has the role of fungal metabolite. Its functional parent is pentan-1-ol. It is also related to or classified as propanoate ester .
The molecule <smiles>CC(=O)OCCCOC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the two hydroxy groups of propane-1,3-diol with acetic acid. It has the role of metabolite. Its functional parent is propane-1,3-diol. It is also related to or classified as acetate ester . It is also related to or classified as diester .
The molecule <smiles>CCOC(=O)CC(O)C(=O)OCC</smiles> is A malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively. It has the role of metabolite. It is also related to or classified as malate ester.
The molecule <smiles>Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S(O)(=O)=O)S(O)(=O)=O</smiles> is A hexahydroxyanthraquinone that is 1,3,4,5,7,8-hexahydroxy-9,10-anthraquinone carrying two additional sulfo groups at positions 2 and 6. The disodium salt is the biological stain 'alizarin cyanin BBS'. It has the role of histological dye. It is a conjugate acid of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate. It is also related to or classified as organosulfonic acid . It is also related to or classified as hexahydroxyanthraquinone.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexatriacontapentaenoate .
The molecule <smiles>Oc1c(O)c(c(O)c2C(=O)c3c(O)c(O)c(c(O)c3C(=O)c12)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>OC(=O)CCCCCCCCCC1CCCC1</smiles> is A carbocyclic fatty acid  that is undecanoic acid substituted by a cyclopentyl group at position 11. It has the role of metabolite. It is also related to or classified as carbocyclic fatty acid.
The molecule <smiles>CCCCCCCC(=O)OCCC</smiles> is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has the role of metabolite. It is also related to or classified as octanoate ester .
The molecule <smiles>CCC(C)CCO</smiles> is A primary alcohol that is pentanol substituted by a methyl group at position 3. It has the role of plant metabolite. It is also related to or classified as primary alcohol .
The molecule <smiles>C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1c2ccccc2-c2ccccc2N(C)C1=O</smiles> is A dibenzoazepine that is 5,7-dihydro-6H-dibenzo[b,d]azepin-6-one which is substituted at the 7 pro-S position by the C-terminal carboxamide nitrogen of N(2)-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-L-alaninamide. It is a potent, cell permeable and selective gamma-secretase inhibitor. It has been tested as a possible treatment for Alzheimer's disease and shows promise for its potential to counteract severe hearing loss. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor. It is also related to or classified as lactam . It is also related to or classified as secondary alcohol . It is also related to or classified as difluorobenzene . It is also related to or classified as dibenzoazepine .
The molecule <smiles>COC(=O)CN</smiles> is A glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. It has the role of metabolite. It is also related to or classified as glycinyl ester.
The molecule <smiles>[Na+].[Na+].[Na+].CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O</smiles> is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It can be used for the detection of some metals in tissue. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic sodium salt, organosulfonate salt.
The molecule <smiles>CC(C)C#C</smiles> is A terminal acetylenic compound that is but-1-yne  substituted by a methyl group at position 3. It has the role of metabolite. It is also related to or classified as alkyne . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>CCCCCCCCC(C)OC(=O)CC</smiles> is A propanoate ester obtained by the formal condensation of propionic acid with decan-2-ol. It has the role of metabolite. It is also related to or classified as propanoate ester .
The molecule <smiles>C1=CC(=CC(C(OC)=O)=C1C(OC)=O)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has the role of metabolite. It is also related to or classified as benzoic acids, benzoate ester.
The molecule <smiles>CCOC(=O)\C=C\C(=O)OCC</smiles> is A dieter obtained by the formal condensation of fumaric acid with ethanol. It has the role of metabolite. Its functional parent is fumaric acid. It is also related to or classified as diester .
The molecule <smiles>CCCCOC(C)OCC</smiles> is A diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has the role of metabolite. It is also related to or classified as diether.
The molecule <smiles>CCCCCCCCCCCCCCCC1OC(C)C(C)O1</smiles> is A dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 4 and 5 and a pentadecyl group at position 2 respectively. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>CC(Cc1ccccc1)c1ccccc1</smiles> is A diphenylethane that is  1,2-dihydrostilbene substituted by a methyl group at position 1. It has the role of metabolite. Its functional parent is 1,2-dihydrostilbene. It is also related to or classified as diphenylethane.
The molecule <smiles>[Cl-].[Cl-].CN(C)C(SCc1cc2nc(sc2cc1C)-c1ccc(cc1)N=Nc1ccc(cc1)-c1nc2cc(CSC(N(C)C)=[N+](C)C)c(C)cc2s1)=[N+](C)C</smiles> is an organic chloride salt composed of {diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium] and chloride ions in a 1:2 ratio. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as iminium salt, organic chloride salt.
The molecule <smiles>CCCCCCCC(=O)OCCCC</smiles> is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has the role of metabolite. Its functional parent is butan-1-ol. It is also related to or classified as octanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCC([O-])=O</smiles> is A N-acylglycinate in which the acyl group is specified as icosanoyl; major species at pH 7.3. It is also related to or classified as N-acylglycinate .
The molecule <smiles>CC1=C\C(C=C(C([O-])=O)C1=O)=C(\c1cc(C)c(O)c(c1)C([O-])=O)c1ccccc1S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid.  It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as hydroxybenzoate.
The molecule <smiles>CC(=O)CCOC(C)=O</smiles> is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has the role of metabolite. Its functional parent is butyl acetate. It is also related to or classified as acetate ester .
The molecule <smiles>CCCCC(CC)COC(C)=O</smiles> is an acetate ester that is hexyl acetate substituted by an ethyl group at position 2. It has the role of metabolite. Its functional parent is hexan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>CCCCC[C@H](C)O</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer). It has the role of metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as heptan-2-ol .
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C</smiles> is A hydroxy seco-steroid that is calciol carrying three additional hydroxy substituents at positions 1alpha, 2beta and 25. It has the role of human metabolite. Its functional parent is calciol.  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as steroid hormone, seco-cholestane, D3 vitamins, hydroxy seco-steroid.
The molecule <smiles>[Na+].[Na+].[Na+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> is an organic sodium salt that is the trisodium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). It has the role of fluorochrome. It has the role of insulin-like growth factor receptor 1 antagonist. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O</smiles> is A cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has the role of bacterial metabolite.   It is also related to or classified as cyclodepsipeptide .  It is also related to or classified as dithioacetal . It is also related to or classified as heterodetic cyclic peptide, peptide antibiotic, hydroxyquinoline.
The molecule <smiles>OC(=O)C1=CC(C=CC1=O)=C(c1ccc(O)c(c1)C(O)=O)c1ccc(O)c(c1)C(O)=O</smiles> is A member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has the role of fluorochrome. It has the role of insulin-like growth factor receptor 1 antagonist. It has the role of histological dye. It is a conjugate acid of aurintricarboxylate.   It is also related to or classified as quinomethanes . It is also related to or classified as monohydroxybenzoic acid, tricarboxylic acid.
The molecule <smiles>CC(C)S[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O</smiles> is A cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has the role of bacterial metabolite.   It is also related to or classified as cyclodepsipeptide .  It is also related to or classified as dithioacetal . It is also related to or classified as heterodetic cyclic peptide, peptide antibiotic, hydroxyquinoline.
The molecule <smiles>CC1=C\C(C=C(C(O)=O)C1=O)=C(\c1cc(C)c(O)c(c1)C(O)=O)c1ccccc1S(O)(=O)=O</smiles> is A member of the class of benzoic acids that is 2-hydroxy-3-methyl-5-[(2-sulfophenyl)methyl]benzoic acid in which both of the benzylic hydrogens are replaced by a 3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene group. The trisodium salt is the biological stain 'chromoxane cyanin R'. It has the role of histological dye. It is a conjugate acid of chromoxane cyanin R(3-).   It is also related to or classified as quinomethanes . It is also related to or classified as monohydroxybenzoic acid, arenesulfonic acid.
The molecule <smiles>[NH4+].[NH4+].[NH4+].Oc1ccc(cc1C([O-])=O)C(=C1C=CC(=O)C(=C1)C([O-])=O)c1ccc(O)c(c1)C([O-])=O</smiles> is an ammonium salt that is the ammonium salt of 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid). A dye commonly used to detect the presence of the aluminium ion in an aqueous solution. It has the role of fluorochrome. It has the role of insulin-like growth factor receptor 1 antagonist. It has the role of histological dye. It is also related to or classified as ammonium salt.
The molecule <smiles>COc1cc2[nH]c(cc2cc1O)C(=O)n1ccc2c3cc([nH]c3c(O)cc12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)SC</smiles> is A member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has the role of bacterial metabolite.    It is also related to or classified as thioester . It is also related to or classified as polyphenol, aromatic ether, pyrroloindole, aromatic amide, hydroxyindoles.
The molecule <smiles>C12=C3C(=C(C(=C1NC(=C2)C(SC)=O)OC)O)N(CC3)C(=O)C4=CC5=C(N4)C(=CC6=C5C(=CN6C(=O)C7=CC8=C(N7)C=C(C(=C8)O)OC)C)O</smiles> is A member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356. It has the role of bacterial metabolite.    It is also related to or classified as thioester . It is also related to or classified as polyphenol, aromatic ether, pyrroloindole, aromatic amide, hydroxyindoles.
The molecule <smiles>OC(=O)C[C@H]1CCCC(=O)C1</smiles> is an oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer). It has the role of bacterial xenobiotic metabolite. It is also related to or classified as oxo monocarboxylic acid, alicyclic ketone.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O</smiles> is an S-substituted glutathione in which the thiol hydrogen of glutathione is replaced by a 4-nitrobenzyl group. It is also related to or classified as organic sulfide . It is also related to or classified as S-substituted glutathione . It is also related to or classified as C-nitro compound.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCC(O)COc1ccc(cc1)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a [2-hydroxy-3-(4-nitrophenoxy)propyl group. It is also related to or classified as organic sulfide . It is also related to or classified as glutathione derivative, aromatic ether, C-nitro compound.
The molecule <smiles>O=C1CC2CCC1C(=O)C2</smiles> is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is also related to or classified as bridged compound, alicyclic ketone, beta-diketone.
The molecule <smiles>C(OCc1ccccc1)c1ccccc1</smiles> is A benzyl ether in which the oxygen atom is connected to two benzyl groups. It has the role of metabolite. It is also related to or classified as benzyl ether.
The molecule <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-docosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acylglycinate .
The molecule <smiles>C(CCCCCCC(=O)NCC([O-])=O)CCCCCCCCCCCCCCCC</smiles> is an N-acylglycinate that is the conjugate base of N-tetracosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acylglycinate .
The molecule <smiles>CCC(=O)OCCC(C)C</smiles> is A propanoate ester of isoamylol. It has the role of metabolite. Its functional parent is isoamylol. It is also related to or classified as propanoate ester .
The molecule <smiles>O=COCCc1ccccc1</smiles> is A formate ester of 2-phenylethanol. It has the role of metabolite. Its functional parent is 2-phenylethanol. It is also related to or classified as formate ester.
The molecule <smiles>[O-][N+](=O)c1ccc(CCl)cc1</smiles> is A C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has the role of mutagen. It is also related to or classified as C-nitro compound, benzyl chlorides.