mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCCN)(=O)O)O</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It has the role of human metabolite. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 16:0 .
The molecule <smiles>CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O</smiles> is A cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has the role of antiviral drug. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It has the role of marine xenobiotic metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as cyclohexenecarboxylic acid, amino acid, primary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-icosanoyl derivative of sphingosine. Its functional parent is sphingosine. Its functional parent is icosanoic acid. It is a conjugate acid of N-eicosanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2,3-bis-O-phytanyl-sn-glycerol 1-phosphate; major species at pH 7.3. Its functional parent is 2,3-di-O-phytanyl-sn-glycerol. It is also related to or classified as 2,3-bis-O-phytanyl-sn-glycerol 1-phospholipid anion . It is also related to or classified as anionic phospholipid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-hexacosanoyl derivative of sphingosine. Its functional parent is sphingosine. Its functional parent is hexacosanoic acid. It is a conjugate acid of N-hexacosanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-docosanoyl derivative of sphingosine. Its functional parent is sphingosine. Its functional parent is docosanoic acid. It is a conjugate acid of N-docosanoylsphingosine-1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>CC[C@H](O)CC(=O)C([O-])=O</smiles> is an optically active form of 4-hydroxy-2-oxohexanoate having 4S-configuration. It is also related to or classified as 4-hydroxy-2-oxohexanoate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) derivative of sphingosine. Its functional parent is hexadecanoic acid. Its functional parent is sphingosine. It is a conjugate acid of N-hexadecanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-octadecananoyl (stearoyl) derivative of sphingosine. Its functional parent is sphingosine. Its functional parent is octadecanoic acid. It is a conjugate acid of N-octadecanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>CC[C@H](O)CC(=O)C(O)=O</smiles> is an optically active form of 4-hydroxy-2-oxohexanoic acid having 4S-configuration. It is a conjugate acid of (S)-4-hydroxy-2-oxohexanoate. It is also related to or classified as 4-hydroxy-2-oxohexanoic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(O)=O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is N-tetracosanoyl derivative of sphingosine. Its functional parent is sphingosine. Its functional parent is tetracosanoic acid. It is a conjugate acid of N-tetracosanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is N-tetradecanoyl (myristoyl) derivative of sphingosine. Its functional parent is sphingosine. Its functional parent is tetradecanoic acid. It is a conjugate acid of N-tetradecanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>C[C@H](O)CC(=O)C(O)=O</smiles> is an optically active form of 4-hydroxy-2-oxopentanoic acid having 4S-configuration. It is a conjugate acid of (S)-4-hydroxy-2-oxopentanoate. It is also related to or classified as 4-hydroxy-2-oxopentanoic acid .
The molecule <smiles>CC(C)[C@@H]1OC2=C(C[C@H](NC(=O)\C(NC(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C(Cl)Cl)NC(=O)C(O)O)[C@H](O)CCCN)=C/Cl)C(O)=O)C(=O)C(O)C2</smiles> is A heterodetic cyclic peptide produced by the fungus Cochliobolus victoriae that is required for pathogenicity in the organism. It has the role of mycotoxin.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>Cn1c2ccccc2c2OC(C)(C)C=Cc2c1=O</smiles> is N-Methylflindersine. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-decanoyl derivative of sphingosine. Its functional parent is sphingosine. Its functional parent is decanoic acid. It is a conjugate acid of N-decanoylsphingosine 1-phosphate(2-). It is also related to or classified as N-acylsphingosine 1-phosphate .
The molecule <smiles>C1CCC\C=C\CC1</smiles> is A cyclooctene in which the double bond adopts trans-configuration. It is also related to or classified as cyclooctene .
The molecule <smiles>[H]C(=Nc1ccccc1C(=O)NC(C)c1ccccc1)c1c(O)ccc2ccccc12</smiles> is A benzamide obtained by formal condensation of the carboxy group of 2-{[(2-hydroxy-1-naphthyl)methylene]amino}benzoic acid with the amino group of 1-phenylethylamine. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of anti-inflammatory agent. It has the role of Sir2 inhibitor. Its functional parent is anthranilic acid.   It is also related to or classified as aldimine . It is also related to or classified as benzamides, naphthols.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having (7Z,10Z,13Z,16Z)-docosatetraenoyl as the acyl substituent. It has the role of metabolite. Its functional parent is carnitine. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C[C@H](O)CC(=O)C([O-])=O</smiles> is an optically active form of 4-hydroxy-2-oxopentanoate having 4S-configuration. It is also related to or classified as 4-hydroxy-2-oxopentanoate .
The molecule <smiles>CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O</smiles> is A sulfonamide that is benzenesulfonamide substituted at positions 3 and 5 by nitro groups and at position 4 by a dipropylamino group. It has the role of herbicide. It has the role of agrochemical. It has the role of antimitotic.  It is also related to or classified as sulfonamide . It is also related to or classified as aromatic amine, C-nitro compound, tertiary amino compound.
The molecule <smiles>CNC[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a methylamino group. A non-proteinogenic amino acid produced by cyanobacteria, it is a neurotoxin that has been postulated as a possible cause of neurodegenerative disorders of aging such as Alzheimer's disease, amyotrophic lateral sclerosis, and the amyotrophic lateral sclerosis/parkinsonism-dementia complex (ALS-PDC) syndrome of Guam. It has the role of neurotoxin. It has the role of bacterial metabolite. It is also related to or classified as diamino acid, secondary amino compound, non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O)C(=O)NCC(O)=O</smiles> is A polypeptide consisting of the first 18 amino acids at the N-terminus of the Bacterial Elongation Factor Tu protein that is capable of eliciting an innate immunity response in plants. It is also related to or classified as polypeptide .
The molecule <smiles>[H]C(=O)\C=C\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 13-positions.  It is also related to or classified as enal . It is also related to or classified as dialdehyde, apo carotenoid.
The molecule <smiles>CSC(=O)c1cccc2nnsc12</smiles> is A benzothiadiazole that is the S-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is used as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. It has the role of profungicide. It has the role of plant activator. It has the role of antifungal agrochemical. Its functional parent is acibenzolar.  It is also related to or classified as thioester . It is also related to or classified as benzothiadiazole.
The molecule <smiles>COc1ccc(cc1)C(O)(C1CC1)c1cncnc1</smiles> is A tertiary alcohol that is methanol in which the hydrogens attached to the carbon are replaced by cyclopropyl, p-methoxyphenyl and pyrimidin-5-yl groups. By inhibiting gibberellin biosynthesis, ancymidol reduces plant growth, resulting in reduced internode elongation and thus more compact plants. It is used in the commercial production of a wide variety of container-grown bedding and foliage plants, including chrysanthemums, Easter lilies and poinsettias. It has the role of plant growth retardant. It has the role of cellulose synthesis inhibitor. It has the role of gibberellin biosynthesis inhibitor. It is also related to or classified as tertiary alcohol . It is also related to or classified as pyrimidines.
The molecule <smiles>[H][C@@]1(OC(=O)\C(OC)=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@@H]1OC)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C</smiles> is A concanamycin in which the lactone ring contains 4 double bonds and is substituted by 4 methyl groups, 2 hydroxy groups, 2 methoxy groups and an ethyl group. It has the role of metabolite. It has the role of antifungal agent. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is also related to or classified as carbamate ester, concanamycin.
The molecule <smiles>OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A disaccharide consisting of two beta-L-arabinofuranose units joined by a (1->2)-linkage. It is also related to or classified as glycosylarabinose.
The molecule <smiles>[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])c1ccc(O)cc1</smiles> is penicillanic acid carrying a (p-hydroxybenzylidene)amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has the role of hapten. It is also related to or classified as penicillin .
The molecule <smiles>[H]C(CCCC([H])=Nc1ccc(N)cc1)=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H]</smiles> is penicillanic acid carrying a (p-aminophenyl)imino]pentylidene}amino substituent at the 6beta position. It has been used as a hapten in the production of a generic monoclonal antibody for determining penicillin residues in milk. It has the role of hapten. It is also related to or classified as penicillin .
The molecule <smiles>OC(=O)c1cc(Cl)nc(Cl)c1</smiles> is A member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has the role of EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor.   It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, pyridines.
The molecule <smiles>CC(C)n1nc(CC(O)=O)nc1-c1ccc(Cl)cc1</smiles> is A member of the class of triazoles that is 1H-triazole that is substituted at positions 1, 3 and 5 by isopropyl, carboxymethyl and p-chlorophenyl groups, respectively. It has been found to produced bleaching of new growth on a variety of dicotyledonous weeds and is a potent inhibitor of Arabidopsis (Arabidopsis thaliana) seedling growth. It has the role of herbicide. It has the role of plant growth retardant.   It is also related to or classified as organochlorine compound . It is also related to or classified as monocarboxylic acid, triazoles.
The molecule <smiles>SC(=O)c1cccc2nnsc12</smiles> is A benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its S-methyl thioester) as a fungicide and plant activator. It has the role of plant activator. It has the role of antifungal agrochemical. It is also related to or classified as benzothiadiazole.
The molecule <smiles>Brc1ccc(c2ccccc12)S(=O)(=O)NCc1ccccn1</smiles> is A sulfonamide obtained by formal condensation of the sulfo group of 4-bromonaphthalene-1-sulfonic acid with the exocyclic amino group of 2-pyridylmethylamine. Mimics the action of the abscisic acid, a phytohormone. It has the role of hormone. It has the role of plant growth regulator. It has the role of abscisic acid receptor agonist.   It is also related to or classified as sulfonamide . It is also related to or classified as organobromine compound . It is also related to or classified as naphthalenes, pyridines.
The molecule <smiles>OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O</smiles> is A member of the class of benzoic acids that is 2-nitrobenzoic acid in which the hydrogen at position 5 is replaced by a 2-chloro-4-(trifluoromethyl)phenoxy group. It is a herbicide used for the post-emergence control of a variety of annual broadleaf weeds. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor.     It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as benzoic acids, monocarboxylic acid, aromatic ether, C-nitro compound.
The molecule <smiles>Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(=O)NCCCCN)c1ccccn1</smiles> is the monocarboxylic acid amide formed from dabigatran by reaction of the carboxy group of its beta-alanine moiety with putrecine. It has the role of hapten. It has the role of immunogen. Its functional parent is putrescine. Its functional parent is dabigatran. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A steroid glucosiduronic acid that consists of 17alpha-estradiol having beta-glucuronyl and alpha-N-acetylglucosaminyl residues attached via glycosidic linkages at positions 3 and 17 respectively. Its functional parent is 17alpha-estradiol. It is a conjugate acid of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate. It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>CC(O)(C(Cc1ccc(Cl)cc1)n1cncn1)c1ccccc1</smiles> is A member of the class of triazoles that is butan-2-ol which is substituted at positions 2, 3, and 4 by phenyl, 1H-1,2,4-triazol-1-yl and p-chlorophenyl groups, respectively. An inhibitor of brassinosteroid biosynthesis. It has the role of brassinosteroid biosynthesis inhibitor. It is also related to or classified as tertiary alcohol . It is also related to or classified as triazoles, monochlorobenzenes.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N</smiles> is A 1-(5-phospho-D-ribosyl)-ATP in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate acid of 1-(5-phospho-beta-D-ribosyl)-ATP(6-). It is also related to or classified as 1-(5-phospho-D-ribosyl)-ATP .
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1ncn([C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)c2=N</smiles> is A 1-(5-phospho-D-ribosyl)-ATP(6-) in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is also related to or classified as 1-(5-phospho-D-ribosyl)-ATP(6-) .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12</smiles> is A diastereoisomeric mixture of aloin A (barbaloin) and aloin B (isobarbaloin), which have similar properties. It is a bitter-tasting, yellow-brown colored compound found in the exudate of at least 68 Aloe species at levels of up to 6.6% of leaf dry weight (making between 3% and 35% of the total exudate), and in another 17 species at indeterminate levels. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. It has the role of laxative. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>CC\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCCC2C=CC(=O)C2C\C=C/CC)C=CC1=O</smiles> is an arabidopside that is arabidopside B in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is also related to or classified as beta-D-galactoside . It is also related to or classified as diester . It is also related to or classified as glycosylgalactose derivative, arabidopside, glycoglycerolipid.
The molecule <smiles>[H][C@@]12CC[C@]3(C)O[C@@]33CC=C(C)[C@]3([H])[C@H]1OC(=O)[C@H]2C</smiles> is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is arglabin in which the exocyclic double bond has been reduced to a single bond. It is found in Artemesia adamsii. It has the role of metabolite. Its functional parent is arglabin. It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as sesquiterpene lactone, organic heterotetracyclic compound.
The molecule <smiles>CC\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCC2C=CC(=O)C2C\C=C/CC)C=CC1=O</smiles> is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl and cis-dinor-oxyphytodienoyl groups at positions 1 and 2, respectively, and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is also related to or classified as 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol . It is also related to or classified as beta-D-galactoside . It is also related to or classified as diester . It is also related to or classified as arabidopside.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc21)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[H]C(=O)CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an alpha-L-rhamnoside consisting of butanal having an alpha-L-rhamnosyloxy group attached at the 4-position. It is also related to or classified as aldehyde . It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>C=CCN=C=S</smiles> is an isothiocyanate with the formula CH2=CHCH2N=C=S. A colorless oil with boiling point 152degreeC, it is responsible for the pungent taste of mustard, horseradish, and wasabi. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of lachrymator. It is also related to or classified as alkenyl isothiocyanate . It is also related to or classified as isothiocyanate .
The molecule <smiles>CC(C)CC(=O)C1=C(O)[C@@](O)([C@@H](CC=C(C)C)C1=O)C(=O)CC=C(C)C</smiles> is A cyclic ketone that is the naturally occurring (4S,5R) enantiomer of the cis-isomer of isohumolone, produced during the brewing process due to thermal isomerism, which converts humulones to isohumulones via an acyloin-type ring contraction. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic ketone.
The molecule <smiles>C1C(C[C@@]2([C@](C1)([C@@]3([C@@](CC2)([C@@]4([H])[C@@](C[C@@H]3O)(C)[C@](CC4)(C(CO)=O)O)[H])[H])C)[H])=O</smiles> is A 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is also related to or classified as 17alpha-hydroxy-C21-steroid . It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 3-oxo-5beta-steroid .   It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as secondary alcohol .  It is also related to or classified as diketone . It is also related to or classified as triol, 21-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CC\C=C/CC1C(CCCCCCCC(=O)OC[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCC2C=CC(=O)C2C\C=C/CC)C=CC1=O</smiles> is an arabidopside that is arabidopside A in which the hydrogen of the hydroxy group at position 6 of the beta-D-galactosyl moiety is replaced by an alpha-D-galactosyl group. It is also related to or classified as beta-D-galactoside . It is also related to or classified as diester . It is also related to or classified as glycosylgalactose derivative, arabidopside, glycoglycerolipid.