mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@H](C3)C</smiles> is Ulosporin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a methyl glycoside comprising methyl beta-D-glucoside having an beta-D-galactosyl residue at the 4-position. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-lactose.
The molecule <smiles>S(OC(CCC)C)(OCCCC(C)C)=O</smiles> is Sulfurous acid, isohexyl 2-pentyl ester. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C(O)C(CC(=O)O)OC(=O)C=CC1=CC=C(C=C1)O</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the hydroxy group of  malic acid. It has the role of human urinary metabolite. Its functional parent is 4-coumaric acid. Its functional parent is malic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as phenols . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O</smiles> is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-13-methyltetradecanoyl]-L-alpha-glutamyl-L-leucyl-D-leucyl-L-valyl-L-alpha-aspartyl-D-leucyl-L-leucine in which the C-terminal carboxy group has been lactonised by condensation with the alcoholic hydroxy group. It has a role as an antibacterial agent, an antifungal agent, an antiviral agent, a surfactant, a metabolite, an antineoplastic agent and a platelet aggregation inhibitor. It is a cyclodepsipeptide, a lipopeptide antibiotic and a macrocyclic lactone.
The molecule <smiles>O([C@H]1C(O)C(O)[C@H](OC1)OC2C(OC3=C(C2)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 3,5,7,3',4'-Pentahydroxy-6-methoxyflavan 3-O-[glucopyranosyl-(4->1)-alpha-D-xylopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1=CC=C(C=C1)/C=C/C=C/C(O)=O</smiles> is Avenalumic acid. It is a conjugate acid of avenalumate. It is also related to or classified as styrenes.
The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a luteolin.
The molecule <smiles>c1cn(cn1)[C@@H](c1ccccc1)c1ccc(cc1)-c1ccccc1</smiles> is A 1-[biphenyl-4-yl(phenyl)methyl]imidazole that is the S-enantiomer of bifonazole. It is also related to or classified as 1-[biphenyl-4-yl(phenyl)methyl]imidazole .
The molecule <smiles>[H]C(=O)CCCNC(N)=[NH2+]</smiles> is conjugate acid of 4-guanidinobutanal; major species at pH 7.3. It is a conjugate acid of 4-guanidinobutanal. It is also related to or classified as guanidinium ion .
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)O)[H])C</smiles> is A bile acid glycine conjugate that is glycodeoxycholic acid carrying an additional oxo substituent at position 7. Its functional parent is glycodeoxycholic acid. It is a conjugate acid of 7-oxoglycodeoxycholate.  It is also related to or classified as 3alpha-hydroxy steroid .  It is also related to or classified as 7-oxo steroid . It is also related to or classified as bile acid glycine conjugate, 12alpha-hydroxy steroid.
The molecule <smiles>[F+]</smiles> is fluorine(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monoatomic fluorine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a phosphatidylserine 34:1 that is the conjugate base of 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>CS(=O)(=O)C1=C(N2N(C[C@H](NC(=O)C(=N/OCC=C)\c3csc(N)n3)C2=O)C1)C(O)=O</smiles> is A pyrazolopyrazole that is 6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid which has been substituted at positions 2, 5 and 6 by methylsulfonyl, oxo, and amino groups, respectively, and in which the amino group has been condensed with the carboxy group of (2-amino-1,3-thiazol-4-yl)(oxo)acetic acid, the oxo group of which has been converted to the corresponding oxime O-allyl ether. It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as sulfone . It is also related to or classified as oxime O-ether . It is also related to or classified as amino acid, 1,3-thiazoles, pyrazolopyrazole.
The molecule <smiles>C1(=C(C=C(N)C=C1Cl)Cl)NC=2NCC[NH+]2</smiles> is A guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of apraclonidine. It is also related to or classified as guanidinium ion .
The molecule <smiles>C1=CC(=CC=C1CC#N)O</smiles> is a hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has a role as a plant metabolite.
The molecule <smiles>C(CC(=C(CO)[H])[H])C</smiles> is A primary allylic alcohol that is 2-hexene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has the role of plant metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as alkenyl alcohol.
The molecule <smiles>[C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O</smiles> is major microspecies at pH 7.3. Its functional parent is uridine. Its functional parent is glycine zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z)-docosatetraenoyl-CoA.
The molecule <smiles>NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is N(2)-succinyl-L-ornithine. It has the role of Escherichia coli metabolite. It is a conjugate acid of N(2)-succinyl-L-ornithinate(1-). It is also related to or classified as N2-acyl-L-ornithine.
The molecule <smiles>O(C(=O)C(C)C)C=1C(=CC=CC1)C</smiles> is 2-Methylphenyl 2-methylpropanoate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid taurine conjugate derived from 7-oxodeoxycholic acid. Its functional parent is taurodeoxycholic acid. It is a conjugate acid of 7-oxotaurodeoxycholate.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 3alpha-hydroxy steroid .  It is also related to or classified as 7-oxo steroid . It is also related to or classified as bile acid taurine conjugate, 12alpha-hydroxy steroid.
The molecule <smiles>CCCCC(O)CC</smiles> is A secondary alcohol that is heptane substituted by a hydroxy group at position 3. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as heptanol.
The molecule <smiles>CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O</smiles> is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as HPODE(1-).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)[O-])N=C(NC2=O)N</smiles> is a 2',3'-cyclic nucleotide(1-) which is obtained from 2',3'-cyclic GMP by removal of a proton from the cyclic phosphate group. It is a conjugate base of a 2',3'-cyclic GMP.
The molecule <smiles>CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1</smiles> is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has the role of uricosuric drug. Its functional parent is 2,6-dibromophenol. It is also related to or classified as 1-benzofurans, aromatic ketone.
The molecule <smiles>C(C/C=C/CO)C</smiles> is A hex-2-en-1-ol that has (E)-configuration. It is also related to or classified as 2-hexen-1-ol .
The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO</smiles> is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a guaiacyl lignin, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.
The molecule <smiles>O(C=1C=C(CC(=O)C(O)=O)C(O)=CC1O)C</smiles> is 3-(2,4-dihydroxy-5-methoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is also related to or classified as glutamate(2-) . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C[C@@]2(C[C@@H](C1)O)[H])=O)[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)[H])C</smiles> is A bile acid glycine conjugate that is glycolithocholic acid carrying an additional oxo substituent at postion 7. Its functional parent is glycolithocholic acid. It is a conjugate acid of 7-oxoglycolithocholate.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>O(CCCCC)C(=O)C=1OC=CC1</smiles> is Amyl 2-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[NH+]1CCC[C@H]1C2=CN=CC=C2</smiles> is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(C(=O)CCC3=CC=C(O)C=C3)=C(O)C=C(OC)C2)CO</smiles> is Asebotin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(=C\[C@@H](/C=C\CCCCC)OO)\CCCCCCCC(=O)O</smiles> is A linoleic acid hydroperoxide in which the hydroperoxy substituent is located at position 11R. It is a conjugate acid of (11R)-11-hydroperoxylinoleate. It is also related to or classified as linoleic acid hydroperoxide.
The molecule <smiles>CC1C(=O)C=C2C1(C)C=CCC2(C)C</smiles> is A member of the class of indenes that is 2,4,5,7a-tetrahydro-1H-indene substituted by methyl groups at positions 1, 4, 4 and 7a and by an oxo group at position 2. It has the role of flavouring agent. It is also related to or classified as indene .  It is also related to or classified as enone . It is also related to or classified as cyclic ketone.
The molecule <smiles>CN\C(NCc1ccccc1)=N/C</smiles> is bethanidine. It has the role of antihypertensive agent. It has the role of adrenergic antagonist. It is also related to or classified as guanidines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#27-CoA; major species at pH 7.3. It is a conjugate base of an oscr#27-CoA.
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)C1=CCCCC1</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@H](O)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> is A member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is cholic acid. It is a conjugate acid of hyodeoxycholate.   It is also related to or classified as 6alpha,20xi-murideoxycholic acid . It is also related to or classified as C24-steroid, bile acid, 5beta-cholanic acids.
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)OS([O-])(=O)=O)[H])[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of pregnenolone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as pregnane conjugate, steroid sulfate oxoanion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(CCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O</smiles> is a disaccharide derivative that is isovitexin attached to a 4-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-alpha-L-arabinopyranosyl residue at position 2 via a glycosidic linkage. It has a role as a metabolite. It is a trihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a disaccharide derivative. It derives from an isovitexin and a trans-sinapic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC(=O)/C=C/C=2C(O)=CC(O)=C(O)C2)C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[(2E)-3-(2,4,5-trihydroxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>O1[C@@H]([C@H]1/C=C/C(=O)[C@@]2(O)[C@@H](O)[C@@H](NC2=O)CO)CCCCCCCCC</smiles> is Pramanicin. It is also related to or classified as enone . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>OC(=O)CCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has the role of food acidity regulator. It has the role of human xenobiotic metabolite. It is a conjugate acid of adipate(1-). It is also related to or classified as dicarboxylic fatty acid, alpha,omega-dicarboxylic acid.
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)C1C(O)CCCC1=O</smiles> is A 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) .
The molecule <smiles>CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(C(P(=O)([O-])[O-])(Cl)Cl)[O-])O)O.[Na+].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the tetrasodium salt of cangrelor. Used as an intravenous antiplatelet drug that prevents formation of harmful blood clots in the coronary arteries. It has a role as a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It contains a cangrelor(4-).
The molecule <smiles>O(CC(C)(C)C)C(=O)C(OCCCCCC)=O</smiles> is Oxalic acid, hexyl neopentyl ester. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>Oc1ccccc1</smiles> is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has the role of antiseptic drug. It has the role of disinfectant. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of phenolate. It is also related to or classified as phenols .
The molecule <smiles>CC(=O)OCCC([NH3+])C(=O)[O-]</smiles> is an alpha-amino acid zwitterion that is O-acetylhomoserine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>N1(C(=O)CCCCC(=O)N2C(CCC2=O)=O)C(CCC1=O)=O</smiles> is an N-hydroxysuccinimide ester formed from adipic acid. Its functional parent is adipic acid. It is also related to or classified as N-hydroxysuccinimide ester .
The molecule <smiles>CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C</smiles> is propetamphos. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is isopropyl 3-hydroxybut-2-enoate.   It is also related to or classified as isopropyl ester . It is also related to or classified as organophosphate insecticide, phosphoramidate ester.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\CCC(=O)O)O</smiles> is a hydroxydocosahexaenoic acid that consists of 4Z,6E,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 8-hydroxy substituent. It has a role as a metabolite.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2</smiles> is A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action. It has the role of geroprotector. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of lithocholate. It is also related to or classified as C24-steroid, bile acid, monohydroxy-5beta-cholanic acid.
The molecule <smiles>C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)C(C)C</smiles> is A peptide anion that is the conjugate acid of pyroglutamylvaline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>O=C(CCCCCCCCCCCCCC)CCC(O)=O</smiles> is 4-keto stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCCC(CC)COC(=O)c1ccccc1C([O-])=O</smiles> is conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3. It is also related to or classified as benzoates.
The molecule <smiles>C(=C\\C(=O)[O-])\\C=C(C(=O)[O-])C(=O)[O-]</smiles> is tricarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 2-carboxy-cis,cis-muconic acid.
The molecule <smiles>O1C(OCC2OC(OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)C(OC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C(O)C2O)C(OC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)C(O)C(O)C1CO</smiles> is 2-{[3,4-dihydroxy-5,6-bis({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO</smiles> is Myricetin 3-alpha-L-arabinofuranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@]1(O)(C[C@H]([C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)C(OP(=O)(O)O)[C@](O3)([C@@H](O)COC9[C@@H](O)[C@@H](O)[C@H](O)[C@](O9)([C@@H](O)CO)[H])[H])[C@H](OP(=O)(O)OP(O)(=O)OCCN)[C@](O2)([C@@H](O)CO)[H])[C@](O1)([C@@H](CO)O)[H])O)C(=O)O</smiles> is A branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.). It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>CSc1ccc(O)cc1</smiles> is 4-(methylsulfanyl)phenol. It is also related to or classified as phenols . It is also related to or classified as aryl sulfide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)CO)OCCCCCN)NC(=O)C)CO)O)O)O</smiles> is a branched tetrasaccharide derivative consisting of a linear trisaccharide unit of beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has the role of human blood serum metabolite. It is a conjugate acid of deoxycholate. It is also related to or classified as C24-steroid, dihydroxy-5beta-cholanic acid, bile acid.
The molecule <smiles>O(CC(C)(C)C)C(=O)C(OCC(C)C)=O</smiles> is Oxalic acid, isobutyl neopentyl ester. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C2N3</smiles> is a cyclic tripyrrole derivative that consists of three isoindole-type units, with the connecting carbon atoms replaced by nitrogen. The parent of the class of subphthalocyanines. It is a conjugate acid of a subphthalocyaninate(2-).
The molecule <smiles>CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton. It has the role of proinsecticide. It has the role of oxidative phosphorylation inhibitor. Its functional parent is diphenyl ether. It is also related to or classified as aromatic ether, thiourea insecticide, thiourea acaricide.
The molecule <smiles>S1C(NC(SC1C)C)C(C)C</smiles> is Dihydro-6-isopropyl-2,4-dimethyl-4H-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>N[C@@H](CC1=CC=C(Br)C=C1)C(O)=O</smiles> is the L-enantiomer of 4-bromophenylalanine. It is also related to or classified as 4-bromophenylalanine . It is also related to or classified as L-phenylalanine derivative.