mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is A diacylglycerol 40:0 in which the acyl groups at positions 1 and 2 are octadecanoyl and docosanoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is docosanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 40:0 .
The molecule <smiles>[O-]c1c(cc([N+]([O-])=O)c2ccc(cc12)S([O-])(=O)=O)[N+]([O-])=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and phenolic hydroxy groups of flavianic acid. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as phenolate anion.
The molecule <smiles>[Na+].[Na+].[O-]c1c(cc([N+]([O-])=O)c2ccc(cc12)S([O-])(=O)=O)[N+]([O-])=O</smiles> is an organic sodium salt that is the disodium salt of 5,7-dinitro-8-hydroxynaphthalene-2-sulfonic acid. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>Nc1ncnc2n(nc(COc3cccc(Cl)c3)c12)C1CCOCC1</smiles> is A pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as aromatic ether, pyrazolopyrimidine, oxanes, monochlorobenzenes.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A diacylglycerol 40:10 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is all-cis-octadeca-6,9,12,15-tetraenoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 40:10 .
The molecule <smiles>Cc1ccc(cc1)N1C(=O)c2cccc3c(N)c(cc(C1=O)c23)S(O)(=O)=O</smiles> is A member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monosodium salt is the biological stain 'lissamine flavine FF'. It is a conjugate acid of lissamine flavine FF(1-).   It is also related to or classified as dicarboximide . It is also related to or classified as arenesulfonic acid, aromatic amine, benzoisoquinoline.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. Its functional parent is lipid IVA. It is also related to or classified as lipid As.
The molecule <smiles>CCOC(=O)c1cc(O)c(O)c(O)c1</smiles> is A gallate ester obtained by the formal condensation of gallic acid with ethanol. It has the role of plant metabolite. It is also related to or classified as gallate ester.
The molecule <smiles>Cl.Cl.Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1</smiles> is A hydrochloride salt resulting from the formal reaction of 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine with 2 mol eq. of hydrogen chloride. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>CCCC(Cl)CCCCOC(C)=O</smiles> is an acetate ester that is octyl acetate substituted by a chloro group at position 5. It has the role of metabolite. It is also related to or classified as organochlorine compound . It is also related to or classified as acetate ester .
The molecule <smiles>C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H](N)C(O)=O</smiles> is an O-glycosyl-L-threonine having N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine as the glycosyl component. It is also related to or classified as O-glycosyl-L-threonine, disaccharide derivative.
The molecule <smiles>[H+].[H+].Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1</smiles> is an ammonium ion resulting from the addition of two protons to the free base of PF-670462. It is a conjugate acid of PF-670462 free base. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(OC(C)C(O)=O)C=O</smiles> is an oxo carboxylic acid that is propanal substituted by a carboxyethoxy group at position 2. It has the role of metabolite. It is also related to or classified as aldehyde . It is also related to or classified as ether . It is also related to or classified as oxo carboxylic acid.
The molecule <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO</smiles> is A monoacylglycerol 16:1 in which the acyl group specified at position 2 is 9Z)-hexadecenoyl. Its functional parent is palmitoleic acid. It is also related to or classified as 2-acylglycerol 16:1 .
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(=O)C=C34)[C@@H]1CCC2=O</smiles> is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 2-hydroxyestrone. It has the role of human metabolite. Its functional parent is 2-hydroxyestrone. It is also related to or classified as 17-oxo steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as orthoquinones.
The molecule <smiles>CCCCCOCCOC(C)=O</smiles> is an acetate ester that is ethyl acetate substituted by a pentyloxy group at position 2. It has the role of metabolite. It is also related to or classified as ether . It is also related to or classified as acetate ester .
The molecule <smiles>OS(=O)(=O)c1cccc(c1)N=Nc1ccc(Nc2ccccc2)cc1</smiles> is A member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. It is a conjugate acid of 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate. It is also related to or classified as azobenzenes . It is also related to or classified as arenesulfonic acid, aromatic amine, secondary amino compound.
The molecule <smiles>CCOC(=O)CCC(=O)OCCC(C)C</smiles> is A dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has the role of metabolite. Its functional parent is succinic acid.   It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives, succinate ester.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(=O)C4=O)[C@@H]1CCC2=O</smiles> is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has the role of human metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as orthoquinones.
The molecule <smiles>CCO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A beta-D-glucosiduronic acid that is the ethyl derivative of beta-D-glucuronic acid. It has the role of human urinary metabolite. It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>CCOC(=O)C(C)(C)C(=O)OCCc1ccccc1</smiles> is A dieter obtained by the formal condensation of the two carboxy groups of dimethylmalonic acid with ethanol and 2-phenylethanol respectively. It has the role of metabolite. Its functional parent is ethanol. Its functional parent is 2-phenylethanol.  It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>O=C1NC(=O)C(=O)N1CCc1ccccc1</smiles> is an  imidazolidinone that is parabanic acid substituted by a 2-phenylethyl group at position 1. It has the role of metabolite. Its functional parent is parabanic acid. It is also related to or classified as imidazolidinone.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)NCC(CN1CCC1)c1cccnc1</smiles> is A member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines, azetidines.
The molecule <smiles>C\C=C/OCC(C)CC=O</smiles> is an olefinic compound that is butanal substituted by a methyl group at position 3 and a [(1Z)-prop-1-en-1-yl]oxy group at position 4 respectively. It has the role of metabolite. It is also related to or classified as aldehyde . It is also related to or classified as ether . It is also related to or classified as olefinic compound.
The molecule <smiles>COC\C=C\C(OC)OC(C)=O</smiles> is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has the role of metabolite. It is also related to or classified as ether . It is also related to or classified as acetate ester . It is also related to or classified as olefinic compound.
The molecule <smiles>CCOC(=O)CCC=O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of  succinic semialdehyde  with ethanol. It has the role of metabolite. Its functional parent is ethanol. Its functional parent is succinic semialdehyde. It is also related to or classified as aldehyde . It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCOC(C)OCC</smiles> is A dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has the role of metabolite. It is also related to or classified as diether.
The molecule <smiles>CCC=CCC(CC)C=C</smiles> is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has the role of metabolite. It is also related to or classified as alkadiene .
The molecule <smiles>CCOCC(OC)c1ccco1</smiles> is A member of the class of furans that is furan substituted by a 2-ethoxy-1-methoxyethyl group at position 2. It has the role of metabolite. It is also related to or classified as furans.
The molecule <smiles>CCCC(C)C1CCCC1</smiles> is A member of the class of cyclopentanes that is cyclopentane substituted by a 1-methylbutyl group. It has the role of metabolite. It is also related to or classified as cyclopentanes.
The molecule <smiles>CCCCOC(=O)CCCCCCCC=C</smiles> is A fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has the role of metabolite. Its functional parent is butan-1-ol. Its functional parent is dec-9-enoic acid. It is also related to or classified as fatty acid ester . It is also related to or classified as olefinic compound.
The molecule <smiles>CSCCCOC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylsulfanyl)propan-1-ol with acetic acid. It has the role of metabolite. Its functional parent is 3-methylthiopropanol. It is also related to or classified as acetate ester . It is also related to or classified as methyl sulfide .
The molecule <smiles>COC(OC)C(=O)C(=O)c1ccccc1</smiles> is an alpha-diketone that is 1-phenyl-1,2-propanedione substituted by two methoxy groups at position 3. It has the role of metabolite. It is also related to or classified as ether . It is also related to or classified as alpha-diketone, aromatic ketone.
The molecule <smiles>CCOC(=O)CCC(O)C(=O)OCC</smiles> is A diester obtained by the formal condensation of both the carboxy groups of 2-hydroxyglutaric acid with two molecules of ethanol respectively. It has the role of metabolite. Its functional parent is 2-hydroxyglutaric acid.  It is also related to or classified as diester . It is also related to or classified as dicarboxylic acids and O-substituted derivatives.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3</smiles> is A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a formyl group. It has the role of human metabolite. Its functional parent is zymosterol. It is also related to or classified as 4alpha-formyl steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>Nc1nccc(n1)-c1c(ncn1C1CCCCC1)-c1ccc(F)cc1</smiles> is A member of the class of imidazoles that is 1H-imidazole which is substituted at positions 1, 4, and 5 by cyclohexyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.   It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazoles, aminopyrimidine.
The molecule <smiles>CCCC[Se]C(=O)CCCC</smiles> is an organoselenium compound  obtained by the formal condensation of butane-1-selenol with pentanoic acid. It has the role of metabolite. It is also related to or classified as organoselenium compound.
The molecule <smiles>CCC(C)COC(=O)COC(C)=O</smiles> is an acetate ester obtained by the formal condensation of the carboxy group of (acetyloxy)acetic acid with 2-methylbutanol. It has the role of metabolite. It is also related to or classified as acetate ester .
The molecule <smiles>Cc1cccc2c1C=CCC2(C)C</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has the role of metabolite. It is also related to or classified as ortho-fused bicyclic hydrocarbon, dihydronaphthalenes.
The molecule <smiles>CCCCP(=O)(OCC)OCCc1ccccc1</smiles> is A phosphonic ester obtained by the esterification of both the hydroxy groups of butylphosphonic acid with ethanol and 2-phenylethanol respectively. It has the role of metabolite. Its functional parent is butylphosphonic acid. It is also related to or classified as phosphonic ester.
The molecule <smiles>CC(O)C1COC(=O)C1</smiles> is A butan-4-olide that is gamma-butanolactone substituted by a 1-hydroxyethyl group at position 4. It has the role of metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as butan-4-olide.
The molecule <smiles>CCOC1CCC(=O)O1</smiles> is A butan-4-olide that is gamma-butyrolactone substituted by an ethoxy group at position 5. It has the role of metabolite. Its functional parent is gamma-butyrolactone. It is also related to or classified as butan-4-olide.
The molecule <smiles>O=Cc1cccs1</smiles> is an aldehyde that is thiophene substituted by a formyl group at position 2. It has the role of metabolite. It is also related to or classified as aldehyde . It is also related to or classified as thiophenes.
The molecule <smiles>CCOCCCOC(C)=O</smiles> is an acetate ester that is propyl acetate substituted by an ethoxy group at position 3. It is also related to or classified as ether . It is also related to or classified as acetate ester .
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3</smiles> is A 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a hydroxymethyl group. It has the role of human metabolite. Its functional parent is zymosterol. It is also related to or classified as diol . It is also related to or classified as 3beta-sterol .
The molecule <smiles>CCCCCCCC(=O)CC</smiles> is A ketone that is decane in which the methylene hydrogens at position 3 are replaced by an oxo group. It has the role of metabolite. It has the role of food additive. It is also related to or classified as ketone .
The molecule <smiles>CCOC(=O)C(C)C</smiles> is A fatty acid ethyl ester obtained by the formal condensation of isobutyric acid with ethanol. It has the role of plant metabolite. Its functional parent is isobutyric acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCCCCC=CCC(=O)OCC</smiles> is A fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has the role of metabolite. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCOC(=O)CCCC=C</smiles> is the fatty acid ethyl ester of 5-hexenoic acid. It has the role of metabolite. It has the role of flavouring agent. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCCCCCC(O)CCCCCC</smiles> is A secondary alcohol that is tridecane substituted by a hydroxy group at position 7. It has the role of animal metabolite. 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 tridecanol.
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC=C2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-sterol that is ergosterol having an additional double bond at position 14. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>Cc1cc(C)c2cccc2c(C)c1</smiles> is A member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has the role of metabolite. It is also related to or classified as azulenes.
The molecule <smiles>COc1cc(O)c2c(O)c3c(cc2c1C)oc(C)cc3=O</smiles> is Quinquangulin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCC(=O)OC(C)CC</smiles> is A butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has the role of metabolite. Its functional parent is butan-2-ol. It is also related to or classified as butyrate ester .
The molecule <smiles>CNC(C)=O</smiles> is A monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has the role of metabolite. Its functional parent is acetamide.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as acetamides.
The molecule <smiles>CC(=O)c1ccc(O)cc1C</smiles> is A member of the class of acetophenones that is acetophenone substituted by a hydroxy group at position 4 and a methyl group at position 2 respectively. It has the role of metabolite.  It is also related to or classified as phenols . It is also related to or classified as acetophenones.
The molecule <smiles>CCCCC(=O)OCCc1ccccc1</smiles> is A fatty acid ester obtained by the formal condensation of 2-phenylethanol with  valeric acid. Its functional parent is valeric acid. Its functional parent is 2-phenylethanol. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC(C)C1OCCO1</smiles> is A dioxolane that is 1,3-dioxolane substituted by an isopropyl group at position 2. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>CCCCCC=CC(=O)OCC</smiles> is the fatty acid ethyl ester of 2-octenoic acid. It has the role of metabolite. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCOC(=O)CC(C)(C)C(C)C</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of 3,3,4-trimethylpentanoic acid with ethanol. It has the role of metabolite. It is also related to or classified as carboxylic ester .
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 the role of metabolite. Its functional parent is trans-2-decenoic acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>ClC(Cl)C1CCCO1</smiles> is A member of the class of oxolanes that is oxolane (tetrahydrofuran) substituted by a dichloromethyl group at position 2. It has the role of metabolite.  It is also related to or classified as organochlorine compound . It is also related to or classified as oxolanes.
The molecule <smiles>OCCCCCl</smiles> is A primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has the role of metabolite. Its functional parent is butan-1-ol. It is also related to or classified as primary alcohol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C1Cc2ccccc12</smiles> is A carbobicyclic compound that is benzene fused to a cyclobutane ring. It has the role of metabolite. It is also related to or classified as carbobicyclic compound.
The molecule <smiles>CCOC(=O)CCCC(=O)OCC</smiles> is A diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has the role of metabolite. Its functional parent is glutaric acid. It is also related to or classified as diester .
The molecule <smiles>CC(C)CCCC(C)OC(C)=O</smiles> is the acetate ester of 6-methylheptan-2-ol. It has the role of metabolite. It is also related to or classified as acetate ester .
The molecule <smiles>CC#CCCCCCCCCCO</smiles> is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has the role of metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as acetylenic compound .
The molecule <smiles>CCOC(=O)\C=C/C</smiles> is A but-2-enoate ester  obtained by the formal condensation of isocrotonic acid with ethanol. It has the role of metabolite. Its functional parent is isocrotonic acid. It is also related to or classified as but-2-enoate ester.
The molecule <smiles>CCCCC(C)CCOC(C)=O</smiles> is the acetate ester of 3-methylheptanol. It has the role of metabolite. It is also related to or classified as acetate ester .
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is A 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has the role of human xenobiotic metabolite. Its functional parent is 5beta-androstane. It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as 17beta-hydroxy steroid .
The molecule <smiles>CCCC1CCOC(C)S1</smiles> is an  organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has the role of metabolite. It is also related to or classified as oxacycle, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is A glucosaminoglycan consisting of L-asparagine having the heptasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position. Its functional parent is alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc.   It is also related to or classified as glucosaminoglycan . It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosamine oligosaccharide.
The molecule <smiles>CCCCCC1CCCC(=O)O1</smiles> is A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has the role of metabolite. Its functional parent is 5-valerolactone. It is also related to or classified as delta-lactone .