mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide comprised of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->3), to the N-acetyl-D-glucosamine residue of which is also linked (1->6) a linear trisaccharide sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->4). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCCCCCCCCCCC\C=C\CC(=O)C1=C(O)CC(O)CC1=O</smiles> is A polyketide that consists of cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 5 and a hexadec-3-enoyl group at position 2 (the 3E stereoisomer). It is isolated form the leaves of Virola sebifera an exhibits cytotoxic activity against human tumour cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyketide . It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta- configuration. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-Galp-(1->3)-beta-D-Galp.
The molecule <smiles>O[C@@H]1C=CC=C(/C=C/C([O-])=O)[C@@H]1O</smiles> is A 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate where the acrylic double bond has (E)-configuration. It is also related to or classified as 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate .
The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](C\C=C(\C)C=C)[C@@]1(C)CCCC2(C)C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has the role of metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as labdane diterpenoid.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]2(O[C@]([C@@H]([C@H](C2)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H]([C@H](O[C@@H]7[C@H](O[C@@H](O)[C@@H]([C@H]7O)NC(=O)C)CO)O[C@H](CO)[C@H]6O)NC(C)=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]%10O[C@@H]([C@@H]([C@@H]([C@H]%10O)O[C@]%11(O[C@]([C@@H]([C@H](C%11)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)CO)O)NC(=O)C)O)CO)O)O)NC(=O)C)O[C@@H]%12O[C@H]([C@H]([C@H]([C@@H]%12O)O)O)C</smiles> is NeuAc(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-2)Man(a1-6)[NeuAc(a2-6)Gal(b1-4)GlcNAc(b1-2)Man(a1-3)]Man(b1-4)GlcNAc(b1-4)GlcNAc. It is also related to or classified as polysaccharide . It is also related to or classified as N-acetylneuraminic acids, glucosamine oligosaccharide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl units linked (1->3) and (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>[H][C@@]12COc3cc(OC)c(OC)cc3[C@]1(O)C(=O)c1c(O)cc3OC(C)(C)C(O)C(OC)c3c1O2</smiles> is A member of the class of rotenones that is 4',5'-dihydrotephrosin substituted by hydroxy groups at positions 11 and 5' and a methoxy group at position 4'. It is isolated from the   stems of Tephrosia toxicaria and exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tephrosin. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as secondary alcohol .  It is also related to or classified as rotenones . It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of [(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a polyanionic polymer and a carbohydrate acid anion.
The molecule <smiles>OC\C=C\Cl</smiles> is trans-3-chloroprop-2-en-1-ol. It has the role of mouse metabolite. It is also related to or classified as 3-chloroprop-2-en-1-ol .
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@H](O[C@H](C)[C@@H](O)[C@@H]2O)O[C@H]2[C@H](O)[C@@H](C)O[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A linear trisaccharide consisting of three alpha-D-rhamose units joined by an alpha-(1->2)- and an alpha-(1->3)- linkage. It has the role of epitope. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([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-N-acetyl-D-mannosamine(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-mannosamine(2-) .
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted to the corresponding alpha-D-glucopyranoside, while that at position 1 has been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as beta-D-glucoside .  It is also related to or classified as oligosaccharide . It is also related to or classified as trisaccharide.
The molecule <smiles>COc1cc(CNC(=O)CCCCCCC(C)C)cc(c1O)-c1cc(CNC(=O)CCCC\C=C\C(C)C)cc(OC)c1O</smiles> is A capsaicinoid that is a dimer obtained by replacement of the hydrogen at position 5' of capsaicin with 6'',7''-dihydrocapsaicin. It is isolated from the dried fruits of Capsicum annuum and exhibits antioxidant activity. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as guaiacols .   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as biphenyls, capsaicinoid.
The molecule <smiles>CC[Hg]Cl</smiles> is a highly toxic organomercury compound which is used as a fungicide for treating seeds. It has a role as a fungicide. It is a chlorine molecular entity and an organomercury compound.
The molecule <smiles>CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-oct-2-enoic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. It is a conjugate acid of trans-oct-2-enoyl-CoA(4-).  It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>OC[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)[C@@H]1O</smiles> is the N-glycosyl compound formed from the deoxy trisaccharide 2-deoxy-alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an azido group. It is also related to or classified as N-glycosyl compound . It is also related to or classified as azide . It is also related to or classified as deoxy oligosaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino pentasaccharide consisting of N-acetylneuraminic acid, beta-D-galactopyranose, 2-acetamido-2-deoxyglucopyranose and 2-acetamido-2-deoxygalactoyranose residues joined in sequence by (2->3), (1->4), and (1->6) glycosidic bonds in which the hydroxy group at position 3 of the 2-acetamido-2-deoxy-D-galactopyranose moiety bearing the anomeric hydroxy group has been converted to the corresponding beta-D-galactopyranoside. It is also related to or classified as acetamides, monocarboxylic acid, amino pentasaccharide.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups. It is a conjugate acid of 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-). It is also related to or classified as isoprenoid . It is also related to or classified as L-serine derivative.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3OC)[C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2o1</smiles> is A  biflavonoid that is  2,3-dihydroamentoflavone in which the hydroxy groups at positions 4' and 4'' have been replac ed by methoxy groups. It has been isolated from the leaves of Podocarpus macrophyllus var macrophyllus. It has the role of plant metabolite. Its functional parent is amentoflavone. It is also related to or classified as hydroxyflavanone . It is also related to or classified as hydroxyflavone, methoxyflavanone, methoxyflavone, biflavonoid.
The molecule <smiles>C1=CC2=C(C=C1Br)OC(=O)N2</smiles> is a member of the class of benzoxazoles that is 2-benzoxazolinone substituted at position 6 by a bromo group. It is a benzoxazole and an organobromine compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OCc4ccccc4)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide derivative that is the benzyl glycoside of alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc. It is also related to or classified as beta-D-glucoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C</smiles> is A synthetic tripeptide consisting of N-(tert-butylcarbamoyl)-3-methyl-L-valyl, a cyclopropyl-fused prolyl and 3-amino-4-cyclobutyl-2-oxobutanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has the role of antiviral drug. It has the role of peptidomimetic. It has the role of hepatitis C protease inhibitor.  It is also related to or classified as tripeptide . It is also related to or classified as ureas.
The molecule <smiles>CCCCCCCC\C=C/C=C/CC([O-])=O</smiles> is A long-chain unsaturated fatty acid anion that is the conjugate base of (3E,5Z)-tetradecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as straight-chain fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc(Oc5c(O)cc(Oc6c(O)cc(O)c7Oc8cc(O)cc(O)c8Oc67)cc5O)cc(O)c4Oc23)c1</smiles> is A phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has the role of metabolite. It has the role of radical scavenger. It has the role of anticoagulant. It has the role of hepatoprotective agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is phloroglucinol. It is also related to or classified as aromatic ether, oxacycle, phlorotannin.
The molecule <smiles>C/C/1=C\\C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O3)C)OC(=O)C</smiles> is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
The molecule <smiles>CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is the N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group. It is also related to or classified as N-glycosyl compound .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosaminyl residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>NC(CCN1C(=O)CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=O)C(O)=O</smiles> is A uridine that is 5,6-dihydrouridine substituted at position 3 by a 3-amino-3-carboxypropyl group. Its functional parent is dihydrouridine. It is also related to or classified as uridines.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CC#CCCCCC(O)=O</smiles> is A trienoic fatty acid, that is octadecanoic acid containing double bonds at positions 9, 12 and 15 and a triple bond at position 6. Isolated from Dicranum scoparium, it exhibits antibacterial activity and inhibitory activity against arachidonate 15-lipoxygenase. It has the role of metabolite. It has the role of antibacterial agent. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It is also related to or classified as long-chain fatty acid . It is also related to or classified as acetylenic fatty acid, straight-chain fatty acid, trienoic fatty acid.
The molecule <smiles>C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O</smiles> is a tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has a role as a plant growth retardant. It is a glycine derivative, a member of phosphonic acids and a tertiary amino compound.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A branched oligosaccharide consisting of six D-galactose residues linked alpha(1->6), with the second and fifth residues being branched at O-2 to alpha-L-Araf-(1->5)-alpha-L-Araf and alpha-L-Araf residues respectively. It is also related to or classified as oligosaccharide .
The molecule <smiles>Oc1c(Br)c2Oc3c(Br)c(O)c(cc3C3(OC(=O)c4ccccc34)c2cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound which consists of a fluorescein skeleton substituted by bromo groups at positions 4 and 5 and nitro groups at positions 2 and 7. Its functional parent is fluorescein (lactone form). It is a conjugate acid of eosin b(2-). It is also related to or classified as lactone .  It is also related to or classified as organobromine compound . It is also related to or classified as C-nitro compound, oxaspiro compound, 2-benzofurans, xanthenes.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying a beta-D-xylosyl-(1->2)-beta-D-galactosyl substituent at position 3. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-). It is also related to or classified as anthocyanin cation . It is also related to or classified as disaccharide derivative, anthocyanidin glycoside.
The molecule <smiles>CCCCOC(=O)CCc1cc(OC)c(O)c(c1)-c1cc(CCC(=O)OCCCC)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A neolignan that is dibutyl 3,3'-biphenyl-3,3'-diyldipropanoate substituted by a beta-D-glucopyranosyloxy group at position 6, hydroxy group at position 6' and methoxy groups at positions 5 and 5' respectively. Isolated from the roots of Stellaria dichotoma var lanceolata, it exhibits anti-allergic activity. It has the role of anti-allergic agent. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as beta-D-glucoside .   It is also related to or classified as carboxylic ester . It is also related to or classified as biphenyls, neolignan.
The molecule <smiles>CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N</smiles> is a chloro-1,3,5-triazine that is 2-chloro-1,3,5-triazine substituted by an ethyl amino and a (2-cyanopropan-2-yl)amino group at positions 6 and 4 respectively. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a 1,3,5-triazinylamino nitrile and a chloro-1,3,5-triazine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is an L-galactofuranose in which the anomeric centre has beta configuration. It is also related to or classified as L-galactofuranose .
The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> is A disaccharide derivative consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end. It is also related to or classified as disaccharide derivative.
The molecule <smiles>CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1</smiles> is A xanthine that is 7H-xanthine bearing (4-methylquinazolin-2-yl)methyl, methyl, but-2-yn-1-yl and 3-aminopiperidin-1-yl substituents at positions 1, 3, 7 and 8 respectively (the R-enantiomer). Used for treatment of type II diabetes. It has the role of hypoglycemic agent. It has the role of EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. Its functional parent is 7H-xanthine. It is also related to or classified as quinazolines, aminopiperidine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E,5Z)-tetradecadienoyl-CoA. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(COC(C)=O)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent.  It is also related to or classified as acetate ester . It is also related to or classified as polyphenol, xanthones, biaryl.
The molecule <smiles>CCOC(=O)[C@H](C)O</smiles> is the (2S)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of an ethyl (2R)-lactate.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[N+](C)(C)C</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-carnitinyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](COC)[C@@H](OP(O)(O)=O)[C@H](OCC[C@@H](CCCCCCC)OC)[C@H]2NC(=O)CCCCCCCCC\C=C/CCCCCC)[C@@H](O)[C@@H]1OCCCCCCCCCC)OP(O)(O)=O</smiles> is A lipid A derivative used for the treatment of severe sepsis. It is a conjugate acid of eritoran(4-). It is also related to or classified as lipid As.
The molecule <smiles>CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is trans-tetradec-2-enoyl-CoA. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is trans-2-tetradecenoic acid. It is a conjugate acid of trans-tetradec-2-enoyl-CoA(4-).  It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as tetradecenoyl-CoA.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, oligosaccharide sulfate, amino trisaccharide.