mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(CO)O)C(CO)O</smiles> is A tetrol consisting of pentane with four hydroxy substituents placed at positions 1, 2, 4 and 5. It is also related to or classified as tetrol.
The molecule <smiles>C([C@@H]1C(C(C([C@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is the dianion of any alpha-D-hexose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-hexose 1-phosphate.
The molecule <smiles>NCCO.COC1=C(C(O)=O)C(Cl)=CC=C1Cl</smiles> is an organoammonium salt that is the ethanolamine salt of dicamba. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as organoammonium salt.
The molecule <smiles>O[As](=O)(O)[O-]</smiles> is an arsenate ion resulting from the removal of one proton from arsenic acid. It is a conjugate base of an arsenic acid. It is a conjugate acid of an arsenate(2-).
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the 3',5'-di-O-methyl ether of tricetin. Known commonly as tricin, it is a constituent of rice bran and has been found to potently inhibit colon cancer cell growth. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a metabolite. It is a trihydroxyflavone, a dimethoxyflavone and a member of 3'-methoxyflavones. It derives from a tricetin. It is a conjugate acid of a 3',5'-di-O-methyltricetin(1-).
The molecule <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of valienone 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxytetradec-2-enoic acid. It is a conjugate acid of an ascr#23(1-).
The molecule <smiles>CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2O)OC)C)O</smiles> is a member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has a role as a metabolite, an antileishmanial agent and a trypanocidal drug. It is a member of chalcones, a polyphenol and a monomethoxybenzene.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino tetrasaccharide consisting that is alpha-L-fucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranose in which the 2-acetaminoglucopyranose moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc.
The molecule <smiles>C(C[NH3+])C#N</smiles> is a primary ammonium ion obtained by protonation of the amino function of beta-aminopropionitrile. It is a conjugate acid of a beta-aminopropionitrile.
The molecule <smiles>C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]</smiles> is an organic chloride salt having 2,3,5-triphenyltetrazolium as the counterion. It has a role as an indicator and a dye. It contains a 2,3,5-triphenyltetrazolium.
The molecule <smiles>Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1</smiles> is oxidized Oplophorus luciferin. It has the role of oxidized luciferins. Its functional parent is Oplophorus luciferin. It is also related to or classified as pyrazines.
The molecule <smiles>NC=1C=2C=CC=CC2C=CC1C</smiles> is A naphthalene substituted by an amino group at position 1 and a methyl group at position 2. It has the role of bacterial metabolite.   It is also related to or classified as primary arylamine . It is also related to or classified as methylnaphthalenes, aminonaphthalene.
The molecule <smiles>CC(=O)NC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O)NC(=O)C)O)O</smiles> is an amino trisaccharide consisting of a 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)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 A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotetracosanoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is 3-oxotetracosanoic acid. It is a conjugate acid of 3-oxotetracosanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)O)OO</smiles> is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration). It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(R)-HPODE(1-). It is an enantiomer of a 9(S)-HPODE.
The molecule <smiles>[K+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl</smiles> is an organic potassium salt of dicamba. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as organic potassium salt.
The molecule <smiles>CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)CO)O)O</smiles> is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a dihydroxyflavone and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.
The molecule <smiles>CC(=O)[C@H]([C@@H](C[C@@H](C(=O)O)N)O)O</smiles> is a ketoaldonic acid derivative derivative that is a seven-membered ketoaldonic acid having an amino substituent at the 2-position and the 3- and 7-positions deoxygenated. It is a tautomer of a 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid zwitterion.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)COC(=O)C5=CC=CC=C5)F)O</smiles> is benzoic acid [5-(6-benzamido-9-purinyl)-3-fluoro-4-hydroxy-2-oxolanyl]methyl ester. It is also related to or classified as purines, 3'-deoxyribonucleoside.
The molecule <smiles>C1CCNC(C1)C(C2=CC=CC=C2)C(=O)O</smiles> is a monocarboxylic acid that is phenylacetic acid substituted by a piperidin-2-yl group at position 2. It is a metabolite of the drug methylphenidate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a monocarboxylic acid and a member of piperidines.
The molecule <smiles>CC(C)[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion that is D-valine 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 a tautomer of a D-valine.
The molecule <smiles>C(C[Se][Se]CCC(C(=O)O)N)C(C(=O)O)N</smiles> is a diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has a role as a bacterial metabolite, an antibacterial agent and a marine metabolite. It is a diselenide and a selenoamino acid.
The molecule <smiles>C(=C/C(=C/CC[C@H](C)C/C=C/C=C\C)/C)\C(C1=C(C(C=2C=CC(=CC2)O)=CNC1=O)O)=O</smiles> is 3-[(2E,4E,8S,10E,12Z)-4,8-dimethyltetradeca-2,4,10,12-tetraenoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one. Its functional parent is ilicicolin H. It is also related to or classified as phenols . It is also related to or classified as aromatic ketone.
The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C=C(OC2=O)CC(OC)=O)OC)O)O</smiles> is this is compound 8 in pmid:31045362. It is also related to or classified as phenols . It is also related to or classified as cyclic hemiketal, heptaketide, naphtho-gamma-pyrone.
The molecule <smiles>C[NH+](C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2</smiles> is an ammonium ion derivative that is the conjugate acid of cinanserin, obtained by the protonation of the tertiary amino group. It is the major microspecies at pH 7.3. It is a conjugate acid of a cinanserin.
The molecule <smiles>C\C=C\CC(=O)C(O)=O</smiles> is trans-2-oxohex-4-enoic acid. Its functional parent is trans-hex-4-enoic acid. It is a conjugate acid of trans-2-oxohex-4-enoate. It is also related to or classified as 2-oxohex-4-enoic acid .
The molecule <smiles>CCCCOC=O</smiles> is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. Found in apples, strawberries, sherry and Pamesan cheese, it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol.
The molecule <smiles>[Na+].COC1=C(C([O-])=O)C(Cl)=CC=C1Cl</smiles> is an organic sodium salt of dicamba. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(OC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C</smiles> is a sulfonamide antibiotic in which 4-aminobenzenesulfonic acid and 4,5-dimethyl-1,3-oxazol-2-amine have combined to form the sulfonamide bond. It has a role as an antimicrobial agent and a drug allergen. It is a sulfonamide, an oxazole and a sulfonamide antibiotic.
The molecule <smiles>C([C@H](C=O)C)[C@@H](C(=O)O)N</smiles> is A L-leucine derivative that is L-leucine substituted by an oxo group at position 5. It is also related to or classified as L-leucine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO</smiles> is (2R,3S,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC(=O)CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a thiouridine that is 2-thiouridine bearing an additional methoxycarbonylmethyl substituent at position 5 on the thiouracil ring. It is a thiouridine and a methyl ester.
The molecule <smiles>C1CN(CCC1C(=O)NCCOCCOCCC(=O)NC(CCCCNC(=O)C2=CC=C(O2)[N+](=O)[O-])C(=O)N)C(=O)CCOCCOCCNC(=O)CCCC3=CNC4=CC=CC=C43</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and an amino acid amide.
The molecule <smiles>[C@H]1(C(=CC([C@@H]([C@H]1O)O)=O)CO)O</smiles> is A member of the class of cyclohexenones that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 4, 5 and 6, and by a hydroxymethyl group at position 3 (the 4R,5S,6R-diastereomer). It has the role of bacterial xenobiotic metabolite. Its functional parent is valiolone.   It is also related to or classified as enone . It is also related to or classified as tetrol, cyclohexenones.
The molecule <smiles>CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C</smiles> is a sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a carcinogenic agent, a ligand, an antibacterial drug, an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule <smiles>C1=CC=C2C=CC=C2C=C1</smiles> is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.
The molecule <smiles>C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2</smiles> is a member of the class of dihydrochalcones that is acetophenone in which one of the hydrogens of the methyl group is replaced by a benzyl group. It has a role as a plant metabolite.
The molecule <smiles>CC(C)([C@H](C(=O)O)N)SSC(C)(C)[C@H](C(=O)O)N</smiles> is an organic disulfide consisting of two D-penicillamines joined by a disulfide bond. It is an organic disulfide, a sulfur-containing amino acid and a D-valine derivative.
The molecule <smiles>CN(CCCN)CCCN.COC1=C(C(O)=O)C(Cl)=CC=C1Cl</smiles> is dicamba-biproamine. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as organoammonium salt.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CO)O)OS(=O)(=O)O)O)O</smiles> is a glycosylglucose derivative that consists of beta-D-glucose having a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is a glycosylglucose derivative and an oligosaccharide sulfate.
The molecule <smiles>C(CC(=O)[O-])C(=O)C=O</smiles> is the conjugate base of 4,5-dioxopentanoic acid; major species at pH 7.3. It is a conjugate base of a 4,5-dioxopentanoic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3OC)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O</smiles> is an organic cation resulting from the protonation of the amino group of validoxylamine A; major species at pH 7.3. It is a conjugate acid of validoxylamine A. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a dodecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a dodecanoic acid.
The molecule <smiles>C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl</smiles> is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.
The molecule <smiles>CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O</smiles> is A jasmonate ester that is the methyl ester of jasmonic acid. It has the role of jasmonates. It has the role of plant hormone. It has the role of plant metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as Jasmonate derivatives, jasmonate ester.
The molecule <smiles>C1=CC=C2C(=C1)C(=C(C(=O)N2)C(=O)O)O</smiles> is a quinolone that is 4-quinolone substituted at positions 2 and 3 by hydroxy and carboxy groups respectively. It is a quinolone, a quinolinemonocarboxylic acid and a hydroxyquinoline.
The molecule <smiles>[C@H]1([C@H](CC([C@@H]([C@H]1O)O)=O)COP([O-])(=O)[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of validone 7-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC=C2C(=C1)C=NN=C2NN</smiles> is the 1-hydrazino derivative of phthalazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as an antihypertensive agent and a vasodilator agent. It is a member of phthalazines, an azaarene, an ortho-fused heteroarene and a member of hydrazines.
The molecule <smiles>[C@H]1(N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@H](O)[C@H](O1)COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is an anthracycline antibiotic that is 13-deoxycarminomycin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a carminomycin. It is a tautomer of a 10-carboxy-13-deoxycarminomycin zwitterion.
The molecule <smiles>C12=C(C(=C(C(=C1)CC(=O)C)O)O)C(=CC(=C2)OC)O</smiles> is compound 14 in pmid:26938470. It is also related to or classified as polyketide . It is also related to or classified as phenols .
The molecule <smiles>[H][C@@]1(O[C@]([H])([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=O</smiles> is polyoxin C in which the primary amino group has been condensed with L-tryptophan to form a peptide bond. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively (the S-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol and a 1,3-diacyl-sn-glycerol.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)O)F</smiles> is 2-[(2S,3S,6S)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O[C@H]1C=CC=C[C@]1(O)C(O)=O</smiles> is (1R,6S)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of (1R,6S)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is also related to or classified as cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCCCC(C(=O)N)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])N)N)N</smiles> is a tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups. It is a tetrapeptide, a C-nitro compound, a member of furans and a member of indoles.
The molecule <smiles>C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
The molecule <smiles>O[C@@H]1C=CC=C[C@@]1(O)C(O)=O</smiles> is (1S,6R)-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid. It is a conjugate acid of (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate. It is also related to or classified as cis-1,6-dihydroxycyclohexa-2,4-dienecarboxylic acid.
The molecule <smiles>CCCC(=O)C(=C(C(=C(C(=O)O)O)[H])[H])[H]</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 2-hydroxy-6-oxo-nona-2,4-dienoate. It is also related to or classified as 6-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=O)NC7=O)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=CC(=NC9=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O</smiles> is a synthetic RNA fragment comprised of five adenosine, one guanosine, four uridine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence U-G-G-G-A-A-G-A-C-A.
The molecule <smiles>CCCC(C)(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-3-methylhexanoic acid, arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a 3-methyl fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-3-methylhexanoic acid.
The molecule <smiles>CC(C)C1=CC2=C(CC[C@@H]2C)[C@@H](C)CC1</smiles> is A carbobicyclic compound that is 1,2,3,4,5,6-hexahydroazulene substituted by methyl groups at positions 1S and 4S and by an isoproyl group at position 7. It is a sesquiterpene synthesised by heterologous expression of a sesquiterpene cyclase from the deep-sea fungus Spiromastix sp. It has the role of marine metabolite. It has the role of fungal metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>[Cl-].CCCC[N+](CCCC)(CCCC)CCCC</smiles> is an organic chloride salt comprising of a tetrabutylammonium cation and chloride anion. It is also related to or classified as organic chloride salt, tetrabutylammonium salt.
The molecule <smiles>[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1</smiles> is cyclo-nonaoxidotrimolybdate(1-). It is also related to or classified as inorganic aromatic compound, molybdenum oxide.