mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC/C=C/C(O)=O)[C@H](O)C[C@H]1O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-8-oct-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is a conjugate acid of oscr#13(1-). It is also related to or classified as monocarboxylic acid, omega-hydroxy fatty acid ascaroside.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of N-acetyl-beta-D-galactopyranosamine, beta-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a galactosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>C[C@@H](NC(=O)C1=C(Cl)C(N)=NC=N1)C1=NC=C(S1)C(=O)NC1=NC=C(Cl)C(=C1)C(F)(F)F</smiles> is A 1,3-thiazolecarboxamide that is 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylic acid in which the carboxy group undergoes formal condensation with the amino group of 5-chloro-4-(trifluoromethyl)pyridin-2-amine and in which the amino group undergoes formal condensation with the carboxy group of 6-amino-5-chloropyrimidine-4-carboxylic acid. It is a pan-RAF kinase inhibitor which is currently in clinical development for the treatment of radiographically recurrent or progressive low-grade glioma in children and young adults. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of B-Raf inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organofluorine compound . It is also related to or classified as aminopyrimidine, chloropyridine, pyrimidinecarboxamide, 1,3-thiazolecarboxamide.
The molecule <smiles>CCN(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> is N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N+]4C(=Cc5c(CCC(O)=O)c(CC(O)=O)c6C=C7[N+]8=C(C=C1N2[Co--]48n56)[C@@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O</smiles> is A metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central cobalt atom. Its functional parent is sirohydrochlorin. It is a conjugate acid of cobalt-sirohydrochlorin(8-). It is also related to or classified as metalloporphyrin.
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-[[(3S,9S,10S)-12-[(2R)-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>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octadecanoic acid. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>ClC(Cl)=C</smiles> is A member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has the role of mutagen. It has the role of carcinogenic agent. It has the role of mouse metabolite. It is also related to or classified as chloroethenes.
The molecule <smiles>C(C[C@@H](CC(O)=O)N)SC</smiles> is A beta-amino acid that is (3R)-3-aminopentanoic acid in which one of the terminal methyl hydrogens has been replaced by a methylsulfanyl group. It has the role of Brassica napus metabolite.  It is also related to or classified as methyl sulfide . It is also related to or classified as beta-amino acid.
The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-39091. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNC1CCC(CC1)N(CC=2C=CC=C(C2)C3=CC=NC=C3)C(C4=C(C5=CC=CC=C5S4)Cl)=O.Cl</smiles> is SAG hydrochloride. It has the role of G-protein-coupled receptor agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)NC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by an acetyl group. Its functional parent is thiourea. It is also related to or classified as acetamides, thioureas.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O</smiles> is the beta-anomer of L-fucose 1-phosphate. It derives from a beta-L-fucose. It is a conjugate acid of a beta-L-fucose 1-phosphate(2-).
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C\C(CO)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A prenol phosphate comprising (2E)-4-hydroxy-3-methylbut-2-en-1-ol having an O-diphosphate substituent. It has the role of epitope. It has the role of phosphoantigen. It has the role of Escherichia coli metabolite. It is a conjugate acid of (2E)-4-hydroxy-3-methylbut-2-enyl diphosphate(3-). It is also related to or classified as prenol phosphate.
The molecule <smiles>CCCCCCCCCC(=O)OC1=CNC2=C1C=C(C=C2)Br</smiles> is an decanoate ester obtained by formal condensation of the carboxy group of decanoic acid with the hydroxy group of 5-bromoindoxyl. It has a role as a chromogenic compound. It is a bromoindole and a decanoate ester. It derives from an indoxyl.
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic, bearing a 2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino group at the 7beta-position and a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at the 3-position. It has the role of antibacterial drug. It is a conjugate acid of cefmenoxime(1-). It is also related to or classified as cephalosporin .
The molecule <smiles>[O]S([S-])(=O)=O</smiles> is trioxidosulfidosulfate(.1-). It is also related to or classified as inorganic radical anion, sulfur oxide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-D-galactosamine.
The molecule <smiles>OC(=O)[C@@H](N)CNC(N)=N</smiles> is A L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by a guanidino group. It has the role of Brassica napus metabolite. It is also related to or classified as guanidines, non-proteinogenic L-alpha-amino acid, L-alanine derivative.
The molecule <smiles>C1=CC=C(C=C1)C(CC(=O)[O-])[NH3+]</smiles> is an amino-acid zwitterion arising form transfer of a proton from the carboxy to the amino group of 3-amino-3-phenylpropanoic acid; major species at pH 7.3. It is a tautomer of a 3-amino-3-phenylpropanoic acid.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=C(C(=C2Cl)Cl)O)Cl)Cl)O</smiles> is a tetrachlorobenzene formed formally by chlorination of biphenyl-4,4'-diol at C-2, -3, -5 and -6. It derives from a biphenyl-4,4'-diol.
The molecule <smiles>CC(O)(CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is obtained by removal of a proton from both of the carboxylic acid groups of citramalic acid. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is butenedioate. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has a role as a human metabolite, a mouse metabolite, a Daphnia galeata metabolite and an algal metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>[H][C@@]12OC=C[C@]1(O)[C@@H]1C[C@H](O2)[C@]2(O[C@@]12C)[C@]1(C)[C@H](O)[C@@H]2OC[C@@]3([C@@H](C[C@H](OC(=O)C(\C)=C\C)[C@@]4(CO[C@](O)(C(=O)OC)[C@@]14[H])[C@@]23[H])OC(C)=O)C(=O)OC</smiles> is A member of the family of azadirachtins that is isolated from the neem tree (Azadirachta indica). It has the role of hepatoprotective agent. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol .   It is also related to or classified as acetate ester . It is also related to or classified as enoate ester . It is also related to or classified as organic heterotetracyclic compound, azadirachtin, cyclic hemiketal.
The molecule <smiles>O1C(C1CC=CCC=CCC)CCCCCCCC(O)=O</smiles> is Oxiraneoctanoic acid, 3-(2,5-octadienyl)-. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C(CCCCCCCC)CCCCCCC[C@H](C(O)=O)O</smiles> is the (R)-enantiomer of 2-hydroxyoctadecanoic acid. It is a conjugate acid of (R)-2-hydroxyoctadecanoate. It is also related to or classified as 2-hydroxyoctadecanoic acid .
The molecule <smiles>[H]C(=C([H])c1c[nH]cn1)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is prop-2-enoic acid substituted by a 1H-imidazol-4-yl group at position 3. It is a metabolite of hidtidine. It has the role of chromophore. It has the role of human metabolite. It is a conjugate acid of urocanate. It is also related to or classified as imidazoles, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O=C(O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC</smiles> is 1-O-palmityl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as phosphatidylethanolamine O-36:4 zwitterion .
The molecule <smiles>CC1=CC=C(C=C1)[C@@H](C)CC(=O)CC(C)C</smiles> is a sesquiterpenoid that is 2-methylheptan-4-one substituted by a 4-methylphenyl group at position 6. It has been isolated from Peltophorum dasyrachis. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a sesquiterpenoid, a ketone and a member of toluenes.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OCC(O)C(O)C5O</smiles> is Rustoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1CC(Oc2ccccc12)c1ccccc1</smiles> is the simplest member of the class of  flavanones  that consists of flavan bearing an oxo substituent at position 4. It is also related to or classified as flavanones .
The molecule <smiles>C1CC1CC(=O)N2[C@H]([C@H](C23CN(C3)C(=O)NC4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is (2R,3R)-1-(2-cyclopropyl-1-oxoethyl)-N-(2-fluorophenyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. Its functional parent is oscr#12. It is a conjugate acid of oscr#12-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(=O)OCOC(C1=CC2=CC=CC=C2C=C1)P(=O)(OCOC(=O)C)OCOC(=O)C</smiles> is an organic phosphonate that is the trisacetoxymethylester derivative of naphthalene substituted hydroxymethylphosphonic acid. It has been found to inhibit insulin receptor tyrosine kinase activity and insulin stimulated glucose oxidation. It has a role as a tyrosine kinase inhibitor. It is an organic phosphonate, a member of naphthalenes and an acetate ester. It derives from a hydroxymethylphosphonic acid.
The molecule <smiles>C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N</smiles> is a semicarbazone resulting from the formal condensation of semicarbazide with 5-nitrofuraldehyde. A broad spectrum antibacterial drug, although with little activity against Pseudomonas species, it is used as a local application for burns, ulcers, wounds and skin infections. It has a role as an antibacterial drug. It is a semicarbazone and a nitrofuran antibiotic.
The molecule <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@]1([H])[C@](C)(CO)CCC[C@]21C)C=C</smiles> is isopimara-7,15-dienol. It is also related to or classified as diterpenoid . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>[H]O[V](=O)(O[H])O[H]</smiles> is vanadic acid. It is a conjugate acid of dihydrogenvanadate. It is also related to or classified as vanadium coordination entity, transition element oxoacid.
The molecule <smiles>C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)O)C4=CC=C(C=C4)O</smiles> is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin.
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2)C3=CC=C(O)C=C3</smiles> is A dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has the role of Brassica napus metabolite. It has the role of fungal xenobiotic metabolite. Its functional parent is flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as polyphenol, dihydroxyflavanone.
The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=C(N2)CC=C[C@H]3C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid.
The molecule <smiles>O=C1O[C@H]([C@H](NC(=O)C(O)(C2(OC(C(C(=O)C(O)(CC)C)CC2)CC)O)C)C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](COC)C(N4C(C(N5[C@H](C(N([C@H]1CC)O)=O)[C@](O)(CC5)C)=O)C=C(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@H]([C@@H](O)[C@H](C7)OC)C)[C@H](C6)OC)C)CN4)=O)C(C)C</smiles> is Mollemycin A. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCC([O-])=O)[C@H](O)C[C@H]1O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#12, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O</smiles> is a D-galactose 6-sulfate that has alpha configuration at the anomeric centre. It is a D-galactose 6-sulfate and a monosaccharide sulfate. It derives from a D-galactose.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@H](O)C1=C</smiles> is A member of the class of D3 vitamins that is calciol in which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has the role of bone density conservation agent. Its functional parent is calciol. It is also related to or classified as diol .  It is also related to or classified as hydroxycalciol . It is also related to or classified as seco-cholestane, D3 vitamins.
The molecule <smiles>O[C@H](CCC([O-])=O)C([O-])=O</smiles> is A 2-hydroxyglutarate(2-) that has (2R)-configuration. It is also related to or classified as 2-hydroxyglutarate(2-) .
The molecule <smiles>C[C@H](C(O)=O)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 the (R)-enantiomer of methylmalonyl-CoA. It has the role of mouse metabolite. Its functional parent is coenzyme A. It is a conjugate acid of (R)-methylmalonyl-CoA(5-). It is also related to or classified as methylmalonyl-CoA .
The molecule <smiles>CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(C=CC(=C3O2)CC4C(O4)(C)C)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a (3,3-dimethyoxiran-2-yl)methyl group at position 5, a hydroxy group at position 8, a hydroxymethyl group at position 1, a methyl group at position 3 and a prenyloxy group at position 2. It has been isolated from Aspergillus. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols, an epoxide and an aromatic primary alcohol.
The molecule <smiles>C[C@@]1(CCC(O)=O)[C@@H](CC(O)=O)C2=C3N4C(=CC5=[N+]6C(C[C@]7(C)N8C(=CC1=[N+]2[Co--]468)C(CCC(O)=O)=C7CC(O)=O)=C(CCC(O)=O)[C@]5(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O</smiles> is cobalt-precorrin-5B. It is a conjugate acid of cobalt-precorrin-5B(8-). It is also related to or classified as cobalt corrinoid.
The molecule <smiles>[H]C(=O)C(O)C([O-])=O</smiles> is the conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>COC=1C=CC=CC1/C=C/C(=O)O</smiles> is A member of the class of cinnamic acids that is trans-cinnamic acid carrying a methoxy substituent at position 2 on the benzene ring. It has the role of Brassica napus metabolite. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. Its functional parent is trans-cinnamic acid. It is also related to or classified as cinnamic acids, monomethoxybenzene.
The molecule <smiles>CCCCC[C@](C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy. It has the role of oxytocic. It has the role of abortifacient. Its functional parent is prostaglandin F2alpha. It is a conjugate acid of carboprost(1-). It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#10-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCC/C=C/CCCCC/C=C/C(=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 octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9E)-octadecenoyl coenzyme A; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9E)-octadecadienoyl-CoA.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O</smiles> is conjugate base of gibberellin A1. It has a role as a human metabolite. It is a conjugate base of a gibberellin A1.
The molecule <smiles>C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is irilone attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Iris pseudopumila, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a disaccharide derivative. It derives from an irilone.
The molecule <smiles>OP(O)O</smiles> is a phosphorus oxoacid. It is a conjugate acid of a dihydrogenphosphite. It is a tautomer of a phosphonic acid.
The molecule <smiles>O=C1C2=C(C=C[N+](=C2)[C@H](C(=O)O)C(C)C)C(O)(C)C3C1=CC(C)(C)C3</smiles> is Stereumamide C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).
The molecule <smiles>C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+]</smiles> is an ammonium salt consisting of ammonium and oxalate ions in a 2:1 ratio. It is an ammonium salt and an oxalate salt. It contains an oxalate(2-).
The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A D-glucopyranuronate that has beta configuration at the anomeric centre. It is also related to or classified as D-glucopyranuronate .
The molecule <smiles>C[C@H](N)P(O)(O)=O</smiles> is an optically active phosphonic acid having a 1-aminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid. It is also related to or classified as phosphonic acids, primary amino compound.
The molecule <smiles>CS(=O)CCCCCCCC(C(=O)O)N</smiles> is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of pentahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfur-containing amino acid and a sulfoxide. It derives from a pentahomomethionine.
The molecule <smiles>O1[C@@H]2C=CC3=CC=CC=C3[C@H]12</smiles> is A naphthalene 1,2-oxide (the 1S,2R-stereoisomer). It has the role of mouse metabolite. It is also related to or classified as naphthalene 1,2-oxide .
The molecule <smiles>B1(C2=C(CO1)C=C(C=C2)F)O</smiles> is a member of the class of benzoxaboroles that is 1,3-dihydro-1-hydroxy-2,1-benzoxaborole substituted at position 5 by a fluoro group. A topical antifungal agent used for the treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal agent, a protein synthesis inhibitor and an EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is an organofluorine compound and a benzoxaborole.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(=O)CCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (Z)-3-oxotetradec-7-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .