mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has decanoyl as the variable N-acyl group. It has the role of bacterial metabolite. It is also related to or classified as teicoplanin A2 .
The molecule <smiles>[C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)C)[H])(C)O)=C\O)=O)C</smiles> is A carbotricyclic compound that is tricyclo[6.2.2.0(2,7)]dodecan-9-one which is substituted by hydroxy groups at positions 1, 4, and 11; by methyl groups at positions 4, 6, 8, and 11; by a hydroxymethylene group at position 10; and by a (2R)-butan-2-yl group at position 12 (the 1S,2S,4R,6R,7S,8R,10Z,11S,12R stereoisomer). A phytotoxin produced by Pleospora betae, the causal fungus of leaf spot disease on sugar beet. It has the role of phytotoxin. It has the role of fungal metabolite. It is also related to or classified as 3-oxo aldehyde . It is also related to or classified as tertiary alcohol . It is also related to or classified as bridged compound, carbotricyclic compound.
The molecule <smiles>S(CC(O[C@H]1[C@]2([C@]3([C@@]([C@H]([C@H](O)[C@](C1)(C)C=C)C)(CCC2C)CCC3=O)[H])C)=O)CCN(CC)CC</smiles> is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate. It is also related to or classified as carboxylic ester . It is also related to or classified as carbotricyclic compound, cyclic ketone.
The molecule <smiles>CSCC(=NO)C(C)(C)C</smiles> is 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime. Its functional parent is 3,3-dimethyl-1-(methylsulfanyl)butan-2-one. It is also related to or classified as ketoxime .
The molecule <smiles>OC(=O)C1CCC(CC1)C(O)=O</smiles> is A dicarboxylic acid that is cyclohexane substituted by carboxy groups at positions 1 and 4. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C1CCC(=C(\C=C\C(=C/C=C/C(=C/COC(CCCCCCCCCCCCCCC)=O)/C)\C)C1(C)C)C</smiles> is A retinyl palmitate obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 9-cis-retinol. Its functional parent is 9-cis-retinol.  It is also related to or classified as 9-cis-retinyl ester . It is also related to or classified as retinyl palmitate.
The molecule <smiles>COC(=O)CCSCCO[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]2O)[C@H]1NC(C)=O</smiles> is A tripartite compound comprising an alpha-D-Gal unit linked to beta-D-GlcNAc, which is in turn linked to a CETE (2-[(2-carbomethoxyethylthio)]ethyl; 2-{[2-(methoxycarbonyl)ethylsulfanyl]}ethyl) moiety. It is also related to or classified as organic sulfide . It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C(=C\C/C=C\CCCCC)\CCCCCCC=O</smiles> is A di-unsaturated long chain fatty aldehyde. It is also related to or classified as long-chain fatty aldehyde .
The molecule <smiles>O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@](O)(CCCCC)C)C/C=C\CCCC(=O)NCC</smiles> is 15(S)-15-methyl Prostaglandin F2alpha ethyl amide. It is also related to or classified as prostanoid .
The molecule <smiles>C1[C@@H](CC2=CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is dehydroepiandrosterone 3-beta-D-glucoside. Its functional parent is dehydroepiandrosterone. It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>[H][C@@]12Oc3c(OCCN4CCOCC4)ccc4C[C@H]5N(C)CC[C@@]1(c34)[C@@]5([H])C=C[C@@H]2O</smiles> is A morphinane alkaloid that is a derivative of morphine with a 2-morpholinoethyl group at the 3-position. It has the role of opioid analgesic. It has the role of antitussive. It has the role of mu-opioid receptor agonist. It has the role of drug allergen. It is also related to or classified as morphinane alkaloid, organic heteropentacyclic compound.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. Its functional parent is heptanoic acid. It is also related to or classified as all-trans-retinyl ester .
The molecule <smiles>Cc1cc(N)c(C)cc1N</smiles> is A primary arylamine that is p-xylene substituted at the 2 and 5 positions by amino groups. It is formally a reduction product of 2,5-dimethyl-1,4-benzoquinonediimine. It has the role of allergen. It is also related to or classified as primary arylamine .
The molecule <smiles>OC(=O)C[C@H](N)CC1=CC=CC=C1</smiles> is (R)-3-Amino-4-phenylbutanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC</smiles> is thiodicarb. It has the role of agrochemical. It has the role of molluscicide. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is methomyl. It is also related to or classified as organic sulfide . It is also related to or classified as carbamate ester.
The molecule <smiles>[H][C@]1(O)OC[C@@]23[C@H](C[C@@H](OC(C)=O)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@]12[H])[C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@]2([H])OC=C[C@]12O)[C@]34[H])C(=O)OC)OC(=O)C(\C)=C\C</smiles> is azadirachtin H. It is also related to or classified as methyl ester . It is also related to or classified as azadirachtin.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)C(C(C)=O)=CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C</smiles> is A sterol 3beta-D-glucoside in which the parent sterol is 16,17-didehydropregnenolone. Its functional parent is 16,17-didehydropregnenolone.  It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as 20-oxo steroid, monosaccharide derivative.
The molecule <smiles>CCCCCC\C=C/CCCCCCCc1cccc(O)c1C(O)=O</smiles> is Ginkgoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP([O-])(=O)[O-])OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CO[C@@H](\C=C\C=C\C(\C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2c(O)c(OC)cc(OC)c2c(=O)c1C</smiles> is A member of the class of chromones that is isolated from Stigmatella aurantiaca Sg a15. It has the role of quinol oxidation site inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as phenols . It is also related to or classified as chromones, aromatic ether, olefinic compound.
The molecule <smiles>[H]C(SO)=CN</smiles> is an SO-thioperoxol that is ethene-SO-thioperoxol substituted by an amino group at position 2. It is also related to or classified as enamine . It is also related to or classified as SO-thioperoxol .
The molecule <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has the role of Papio hamadryas metabolite. Its functional parent is tricosanoic acid. It is also related to or classified as ceramide .
The molecule <smiles>ClCC1=NCCN1</smiles> is an imidazoline that is 4,5-dihydroimidazole bearing a chloromethyl substituent at position 2. It is also related to or classified as organochlorine compound . It is also related to or classified as imidazolines.
The molecule <smiles>C[C@H]1C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]1O</smiles> is A 14-membererd macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin.  It is also related to or classified as macrolide . It is also related to or classified as spiro-epoxide, triol, cyclic ketone.
The molecule <smiles>N1(CCN(CC1)C(=O)C(Cl)Cl)C=O</smiles> is A member of the class of piperazines that is piperazine in which one of the nitrogens is substituted with a formyl group, while the other is substituted with a dichloroacetyl group. An antispermatogenic agent. It has the role of antispermatogenic agent. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as organochlorine compound . It is also related to or classified as formamides, piperazines.
The molecule <smiles>C=1(\C=C\C(=C\C=C\C(\C)=C/COC(CCCCCCCCCCCCCCC)=O)\C)C(C)(C)CCCC1C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 13-cis-retinol. Its functional parent is 13-cis-retinol.  It is also related to or classified as 13-cis-retinyl ester . It is also related to or classified as retinyl palmitate.
The molecule <smiles>[O-]C(=O)[C@@H]1CCC(=O)N1</smiles> is conjugate base of 5-oxo-L-proline. Its functional parent is L-prolinate. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has the role of Papio hamadryas metabolite. Its functional parent is docosanoic acid. It is also related to or classified as ceramide .
The molecule <smiles>CNC(=O)Oc1cccc(C)c1</smiles> is metolcarb. It has the role of acaricide. It has the role of agrochemical. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is m-cresol. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
The molecule <smiles>CC(C)C[C@H](NC(=O)OC(C)(C)C)C(O)=O</smiles> is A L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is also related to or classified as carbamate ester, L-leucine derivative.
The molecule <smiles>[H][C@@]1(CNC(=S)O1)C=C</smiles> is A 5-ethenyl-1,3-oxazolidine-2-thione that has S-configuration. It is a constituent of a traditional Chinese herbal medicine, Radix isatidis. It has the role of antiviral agent. It has the role of antithyroid drug. It has the role of plant metabolite. It is also related to or classified as 5-ethenyl-1,3-oxazolidine-2-thione .
The molecule <smiles>OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an inositol phosphate oxoanion obtained by deprotonation of the free phosphate OH group of 1-(sn-glycero-3-phospho)-1D-myo-inositol; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>C1[C@@H](C[C@@]2(CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is A sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. Its functional parent is epiandrosterone. It is also related to or classified as 17-oxo steroid . It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>O([C@]12[C@]([C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)OC=C1)(C(=CC2=O)C)[H])[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C</smiles> is Teucardoside. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C(CCCCCCCC)CCCCC(OCCCCCCCCCCCCCC)=O</smiles> is A tetradecanoate ester (myristate ester) resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with the hydroxy group of tetradecan-1-ol (myristyl alcohol). Used as an emollient. It has the role of algal metabolite. Its functional parent is tetradecan-1-ol. It is also related to or classified as wax ester . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having N-acetyl-D-galactosamine as the sugar component. Its functional parent is UDP-D-galactosamine. It is a conjugate acid of UDP-N-acetyl-D-galactosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>CC(C)CCCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has 9-methyldecanoyl as the variable N-acyl group. It has the role of bacterial metabolite. It is also related to or classified as teicoplanin A2 .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[H])[H])O5)[H])C</smiles> is an epoxy steroid that is 3beta-hydroxypregnenolone 3-beta-D-glucoside in which the hydrogens at the 16alpha and 17alpha positions have been replaced by the oxygen of the epoxide ring. Its functional parent is 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone.   It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as epoxy steroid, 20-oxo steroid, methyl ketone, monosaccharide derivative.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-GlcA-GlcNS6S. It is also related to or classified as heparin decasaccharide, oligosaccharide sulfate, amino decasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentacosanol.
The molecule <smiles>CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of rosuvastatin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C(O)=O</smiles> is A glycopeptide consisting of a macropolycyclic heptapeptide in which a phenolic hydroxy group has been converted to its alpha-D-mannoside while a secondary alcohol group has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucoside. It has the role of bacterial metabolite.  It is also related to or classified as glycopeptide .    It is also related to or classified as macrocycle . It is also related to or classified as acetamides, polyol, polyphenol, aromatic ether, monochlorobenzenes.
The molecule <smiles>[H]C(C)=C([H])C(=O)CC</smiles> is an enone that is hex-2-ene in which the two methylene hydrogens at position 4 have been replaced by an oxo group. It has the role of flavouring agent. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as enone .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O5)[H])C</smiles> is an epoxy steroid that is pregnenolone which has an epoxy group whose oxygen is attached to the 16alpha and 17alpha-positions.  It is also related to or classified as sterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as epoxy steroid, 20-oxo steroid.
The molecule <smiles>O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1COS(O)(=O)=O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O)C(=O)O)O)N)O</smiles> is A heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is also related to or classified as heparin disaccharide, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CCN(CC)C(=O)c1cccc(C)c1</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of m-toluic acid with the nitrogen of diethylamine. First developed by the U.S. Army in 1946 for use by military personnel in insect-infested areas, it is the most widely used insect repellent worldwide. It has the role of xenobiotic. It has the role of insect repellent. It has the role of environmental contaminant. Its functional parent is m-toluic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as benzamides.
The molecule <smiles>C(=C/CCCCCCCC/C=C\CCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has the role of Papio hamadryas metabolite. Its functional parent is icosanoic acid. It is also related to or classified as N-acyl-(4E,14Z)-sphingadienine .
The molecule <smiles>Cn1cncc1C[C@H](NC(=O)CC[NH3+])C([O-])=O</smiles> is zwitterionic form of anserine. It has the role of animal metabolite. It is also related to or classified as zwitterion .
The molecule <smiles>O(C1C(O)C(OC(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C1O)CO)C5OC(C(O)C(O)C5O)CO</smiles> is Quercetin 3-beta-laminaribioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC(CC)C</smiles> is an  alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of 2-methylbutylglucosinolate. It is also related to or classified as alkylglucosinolic acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C</smiles> is A sterol 3-beta-D-glucoside in which the sterol is 3beta-hydroxypregn-5-en-20-one. Its functional parent is pregnenolone.  It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as 20-oxo steroid, monosaccharide derivative.
The molecule <smiles>[NH3+]C(Cc1ccc(O)cc1)C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group. It is a conjugate acid of tyrosine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has the role of human xenobiotic metabolite. It is also related to or classified as all-trans-retinyl ester . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has the role of neuroprotective agent. It has the role of pro-angiogenic agent. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, ginsenoside.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(C(O)=CC(O)=C2O)C(=O)\C(\O)=C\C3=CC(O)=C(O)C=C3)CO</smiles> is 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C/CCCCCCCCCCCCC)\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A N-acylsphingosine in which the ceramide N-acyl group is specified as pentacosanoyl. It has the role of Papio hamadryas metabolite. It has the role of rat metabolite. Its functional parent is pentacosanoic acid. It is also related to or classified as Cer(d43:1) . It is also related to or classified as N-acylsphingosine .
The molecule <smiles>C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)NO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 2-hydroxylamino-4,6-dinitrotoluene-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as nitrotoluene.
The molecule <smiles>CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(\O)CC([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F2, obtained by deprotonation of the carboxy group. It is a conjugate acid of tetracenomycin F2(2-). It is also related to or classified as oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>N\C=C/S(O)(=O)=O</smiles> is A 2-aminoethene-1-sulfonic acid in which the double bond adopts (Z)-configuration. It is a conjugate acid of (Z)-2-aminoethene-1-sulfonate. It is also related to or classified as 2-aminoethene-1-sulfonic acid .