mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7CO[C@H]([C@@H]([C@H]7O)O)OC[C@@H](C(=O)O)N)CO)O)CO)O)O)O)CO)O)O)CO)O)O</smiles> is an O-glycosyl-L-serine having the linear heptasaccharide alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl as the glycosyl component. An intermediate glycan in the synthesis of heparan It has a role as a mouse metabolite. It is an O-glycosyl-L-serine and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1OC(C)=O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside D. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>O=C1OC2=C3C(C(=O)C4=C(C3=C1C(=O)C5=C(O)C=C(O)C=C5C)C=C(O)C=C4O)=C(O)C=C2C</smiles> is Aspergiolide A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C/C([O-])=O</smiles> is A retinoate that is the conjugate base of all-trans-retinoic acid. It has the role of human metabolite. It is also related to or classified as retinoate .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide comprising an acetamido-beta-D-galactose and an alpha-L-fucose attached to an acetamidoglucose by 1->4 and 1->3 linkages, respectively. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside A. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C1=CC(=CC=C1CC[NH3+])O</smiles> is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a neurotransmitter and a human metabolite. It is a monoamine molecular messenger and an ammonium ion derivative. It is a conjugate acid of a tyramine.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C</smiles> is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>[H][C@]12Cc3c(n(C)c4ccccc34)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O</smiles> is alstoumerine. It has the role of metabolite. It is also related to or classified as indole alkaloid.
The molecule <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate hydrate. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of hepatotoxic agent. It has the role of topoisomerase IV inhibitor. It has the role of DNA synthesis inhibitor. It is also related to or classified as racemate.
The molecule <smiles>NC(=O)NC(CC(O)=O)C(O)=O</smiles> is an N-carbamoylamino acid that is aspartic acid with one of its amino hydrogens replaced by a carbamoyl group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of N-carbamoylaspartate(2-). It is also related to or classified as N-carbamoyl-amino acid, aspartic acid derivative, C4-dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OS(=O)(=O)[O-])O)O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose.
The molecule <smiles>[H][C@]12Cc3c([nH]c4cc5C[C@@]6([H])[C@]7([H])C[C@]8([H])N(C)[C@@]([H])(Cc9c8n(C)c8ccccc98)[C@]7([H])CO[C@@]6(C)Oc5cc34)[C@]3([H])C[C@@]([H])([C@H]1CO)\C(CN23)=C/C</smiles> is lumutinine D. It has the role of metabolite. It is also related to or classified as indole alkaloid.
The molecule <smiles>OC([C@@H](CCS(O)(=O)=O)N)=O</smiles> is A homocysteic acid with D-configuration. It has the role of metabotropic glutamate receptor agonist. It is also related to or classified as homocysteic acid .
The molecule <smiles>[C@]123[C@]4(CCC5=C([C@@]4(C[C@H]6[C@]3(C([C@@]7([C@H]([C@@H]1O2)O7)C(C)C)=O)O6)[H])COC5=O)C</smiles> is A diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has the role of antineoplastic agent. It has the role of immunosuppressive agent. It has the role of anti-inflammatory agent.   It is also related to or classified as butenolide . It is also related to or classified as diterpene triepoxide, cyclic ketone, organic heteroheptacyclic compound.
The molecule <smiles>C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O</smiles> is a diether that is ethylene glycol in which the hydrogens of the hydroxy groups have been replaced by 2-[bis(carboxymethyl)amino]ethyl group respectively. It has a role as a chelator. It is a tetracarboxylic acid, a tertiary amino compound and a diether.
The molecule <smiles>[H][C@@](O)(C(O)=O)C([H])(O)[C@]([H])(O)C(O)=O</smiles> is D-arabinaric acid. It is a conjugate acid of D-arabinarate(1-). It is also related to or classified as arabinaric acid.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C)[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO</smiles> is Kaempferol 4'-methyl ether 3-(2Glc-glucosylrutinoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1Cc2ccccc2N1</smiles> is an indolinone carrying an oxo group at position 2. It is also related to or classified as indolinone, gamma-lactam.
The molecule <smiles>[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O</smiles> is dianion of N-phosphotaurocyamine arising from deprotonation of phosphoramidate and sulfonate OH groups and protonation of the guanidino group; major species at pH 7.3. It is also related to or classified as organic phosphoramidate anion.
The molecule <smiles>CC(=O)OP([O-])([O-])=O</smiles> is acetyl phosphate(2-). It has the role of bacterial metabolite. It is also related to or classified as acyl monophosphate(2-) .
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is betamethasone. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It has the role of anti-asthmatic agent. 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 11beta-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 20-oxo steroid, fluorinated steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCC1=CC(C)OC1=O)O)O</smiles> is artemoin D. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. It is also related to or classified as artemoin.
The molecule <smiles>[H]C(=O)C1=CC=C(C)O1</smiles> is 5-methyl-2-furaldehyde. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of flavouring agent. It has the role of Maillard reaction product. It has the role of human metabolite. It is also related to or classified as aldehyde . It is also related to or classified as furans.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 6-phospho-beta-D-glucosyl-(1->4)-D-glucose; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. Its functional parent is (S)-naringenin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as neohesperidoside . It is also related to or classified as dihydroxyflavanone, disaccharide derivative.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3O[C@@H](CC(=O)C3=C(O)C2O)C4=CC=CC=C4)CO</smiles> is (2S)-5,6,7-Trihydroxyflavanone 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1</smiles> is A flavonoid phytoalexin that is (S)-naringenin in which the hydroxy group at position 7 is replaced by a methoxy group. It has the role of antimycobacterial drug. It has the role of plant metabolite. Its functional parent is (S)-naringenin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as monomethoxyflavanone, dihydroxyflavanone, flavonoid phytoalexin.
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-rhamnulose 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O(C1=CC=2C(O)=CC(=CC2[O+]=C1C=3C=CC(=CC3)O)O)[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@@H](O)[C@@H]([C@H](O5)CO)O)O)O)O</smiles> is an anthocyanidin 3-O-sophoroside derived from pelargonidin. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of rat metabolite. Its functional parent is pelargonidin. It is also related to or classified as anthocyanidin 3-O-sophoroside .
The molecule <smiles>O=C/1N[C@H](C(=O)N(\C1=C/C2=CC=C(OC)C=C2)C)CC3=CC=CC=C3</smiles> is XR-335. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CO[C@@H](\C=C\C1=CSC(=N1)C1=CSC(=N1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=O</smiles> is A 2,4'-bi-1,3-thiazole substituted at the 4-position with a (1E,3S,4R,5E)-7-amino-3,5-dimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl] group and at the 2'-position with a (2S,3E,5E)-7-methylocta-3,5-dien-2-yl group. It is an inhibitor of coenzyme Q - cytochrome c reductase. It has the role of geroprotector. It has the role of mitochondrial respiratory-chain inhibitor. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N(2)-phenylacetyl-L-glutamine; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C1(=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is a conjugate acid of norbelladine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>F[Ag-](F)(F)F</smiles> is tetrafluoroargentate(1-). It is also related to or classified as silver coordination entity, perfluorometallate anion.
The molecule <smiles>S(S[C@@]12N(C(=O)[C@@](O)(CO)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> is Dechdigliotoxin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(CO)=C(C)CCC([H])=C(C)CCC=C(C)C</smiles> is A farnesane sesquiterpenoid that is dodeca-2,6,10-triene substituted by methyl groups at positions 3, 7 and 11 and a hydroxy group at position 1. It has the role of antimicrobial agent. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as polyprenol, farnesane sesquiterpenoid.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)OC(F)(F)C(F)(F)C1(F)F</smiles> is perfluoro-2-butyltetrahydrofuran. It is also related to or classified as organofluorine compound . It is also related to or classified as alkyltetrahydrofuran.
The molecule <smiles>OC(CCCCCCCCCCC(CCCCCC)O)=O</smiles> is A hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has the role of plant metabolite. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 12-hydroxyoctadecanoate.  It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxyoctadecanoic acid.
The molecule <smiles>CC(C)(C)NCC(O)c1ccc(O)c(CO)c1</smiles> is A member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a beta-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD). It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of xenobiotic. It has the role of environmental contaminant.  It is also related to or classified as phenols . It is also related to or classified as phenylethanolamines, secondary amino compound.
The molecule <smiles>NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O</smiles> is N(2)-phenylacetylglutamine. Its functional parent is glutamine. It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>C1(OCC(=C1)N(CC(F)F)CC=2C=CC(=NC2)Cl)=O</smiles> is A tertiary amino compound that is ammonia in which the nitrogens have been replaced by (6-chloropyridin-3-yl)methyl, 2,2-difluoroethyl, and 5-oxo-2,5-dihydrofuran-3-yl groups, respectively. A nicotinic acetylcholine receptor (AChR) agonist, it is used as an insecticide to control sucking pests in a variety of crops. It has the role of insecticide. It has the role of nicotinic acetylcholine receptor agonist.  It is also related to or classified as monochloropyridine . It is also related to or classified as enamine . It is also related to or classified as butenolide . It is also related to or classified as organofluorine insecticide, tertiary amino compound.
The molecule <smiles>Cc1ccc(C)c(C)c1C</smiles> is A tetramethylbenzene that consists of benzene substituted by methyl groups at positions 1, 2, 3 and 4. It is also related to or classified as tetramethylbenzene .
The molecule <smiles>S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](O)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> is Dechdigliotoxin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](OC(=O)C)[C@H](O)C5O)C</smiles> is Acacetin 7-(4'''-acetylrutinoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>F[Mo--]1(F)(F)(F)(=O)OO1</smiles> is tetrafluoro(oxo)peroxomolybdate(2-). It is also related to or classified as molybdenum coordination entity, fluorooxometallate anion.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of antioxidant. It has the role of metabolite. It has the role of anti-inflammatory agent. Its functional parent is (S)-naringenin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as rutinoside . It is also related to or classified as dihydroxyflavanone, disaccharide derivative.
The molecule <smiles>CC(C)=O</smiles> is A methyl ketone that consists of propane bearing an oxo group at C2. It has the role of polar aprotic solvent. It has the role of human metabolite. It has the role of EC 3.5.1.4 (amidase) inhibitor. It is also related to or classified as volatile organic compound, propanones, methyl ketone, ketone body.
The molecule <smiles>C1(=C(C=C2C(=C1)[C@]34[C@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of (4aR,10bS)-noroxomaritidine; major species at pH 7.3. It is a conjugate acid of (4aR,10bS)-noroxomaritidine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C1NC=2C(C(=O)[C@H]3OC3(C)C)=CC=CC2[C@]14[C@](C=O)([C@H]5C[C@H]6C[C@H](OC(=O)CCC)C[C@@H](N6C[C@@]5(C4)NC)C)C</smiles> is [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] butanoate. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is an androstanoid that is testosterone substituted at C2  by a hydroxy group with undefined stereochemistry. Its functional parent is testosterone. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 2-hydroxy steroid, androstanoid.
The molecule <smiles>O1C([C@@H]2[C@@]3(O)C=4C(=CC=C5C4C=6[C@@H]1O[C@]7(OC)[C@]([C@@]8(C([C@@]9%10O[C@@H]9[C@@H](O)[C@H](OC%10CC8)C(=C)C)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> is Rhizovarin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(=C(C=C2C(=C1)[C@@]34[C@@]([NH+](C2)CC3)(CC(C=C4)=O)[H])O)OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of (4aS,10bR)-noroxomaritidine; major species at pH 7.3. It is a conjugate acid of (4aS,10bR)-noroxomaritidine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>S(S[C@@]12N(C(=O)[C@@](SC)(CO)N(C1=O)C)[C@@H]3[C@@H](OC(=O)C)C=CC=C3C2)[C@@]4(N(C(=O)[C@]5(O)CC=6[C@H](N5C4=O)[C@@H](OC(=O)C)C=CC6)C)CO</smiles> is Dechdigliotoxin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate(7-) .
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O</smiles> is A disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has the role of epitope. It is also related to or classified as glucuronic acids, glycosylgalactose.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has the role of plant metabolite. Its functional parent is vitexin. It is a conjugate acid of vitexin 2''-O-alpha-L-rhamnoside(1-). It is also related to or classified as C-glycosyl compound, trihydroxyflavone, disaccharide derivative.
The molecule <smiles>C1(=C(C=C(C=C1)C[NH2+]CCC2=CC=C(C=C2)O)O)OC</smiles> is an organic cation obtained by protonation of the secondary amino group of 4'-O-methylnorbelladine; major species at pH 7.3. It is a conjugate acid of 4'-O-methylnorbelladine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(O)CCC2)CC(C)C</smiles> is Cyclo(2-OH-D-Pro-L-Leu). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A flavanone 7-O-beta-D-glucoside that is (S)-naringenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of metabolite. It has the role of antibacterial agent. It has the role of hypoglycemic agent. It has the role of antilipemic drug. Its functional parent is (S)-naringenin.  It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as flavanone 7-O-beta-D-glucoside, dihydroxyflavanone, monosaccharide derivative.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1</smiles> is 2-perfluorobutyltetrahydrofuran. It is also related to or classified as organofluorine compound . It is also related to or classified as alkyltetrahydrofuran.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H]1O</smiles> is an amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is a conjugate acid of beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-). It is also related to or classified as glucosamine oligosaccharide, oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane with 30 carbon atoms. It has the role of animal metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>C(\CCCCCCCC(=O)NCC([O-])=O)=C\CCCCCCCC</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-glycine(1-) . It is also related to or classified as N-acylglycinate .
The molecule <smiles>CC[C@H](C)[C@@H](N)C(O)=O</smiles> is D-alloisoleucine. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as alloisoleucine .