jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC(=C(C=C3)C(=O)O)[O-]
The molecule is a member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a member of pteroates and a hydroxybenzoate. It derives from a 7,8-dihydropteroate.
SMILES: CC(C)OC(=O)/C=C(/C)\\O
The molecule is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. It derives from a propan-2-ol and a 3-hydroxybut-2-enoic acid.
SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC
The molecule is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 3', 4' and 5' are replaced by methoxy groups. It is isolated from Bridelia ferruginea, a subtropical medicinal plant widely used in traditional African medicine. It has a role as a plant metabolite. It is a tetramethoxyflavone, a dihydroxyflavone and a member of 3'-methoxyflavones. It derives from a myricetin.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)OCCCC(=O)NCCNC(=O)CCC(=O)NCCOCCOCCN
The molecule is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fluorogen activating protein (FAP). It has a role as a fluorogen. It derives from a malachite green cation.
SMILES: [Ni+2]
The molecule is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication.
SMILES: C1=CC=C2C(=C1)C(=C[NH+]2)C[C@H](C(=O)O)N
The molecule is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation.
SMILES: CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O
The molecule is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-beta-L-fucosamine.
SMILES: C(C(=O)[O-])[NH2+]CC(=O)[O-]
The molecule is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is an ammonium ion derivative and a dicarboxylic acid dianion. It is a conjugate acid of an iminodiacetate.
SMILES: C1#CC#CC#CC#CC#CC#CC#CC#CC#C1
The molecule is an allotrope of carbon with molecular formula C18 existing as a ring of eighteen carbon atoms, connected by alternating triple and single bonds. It is an elemental carbon and a carbocyclic compound.
SMILES: COC1=CC=CC=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C=C/C=C\\C=C/CCCCC
The molecule is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
SMILES: CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)C)O
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a polyphenol. It derives from a trans-chalcone.
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C=O
The molecule is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
SMILES: C1=CC(=C(C=C1N)C(=O)O)[O-]
The molecule is a hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a mesalamine.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O)O
The molecule is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)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]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A derivative that consists of a branched dodecasaccharide made up from four galactose, five glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.
SMILES: CC1=CC(=C(C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)O)O
The molecule is a carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria and several other fungal species. It has a role as an antifungal agent and a fungal metabolite. It is a polyphenol, a carboxybiphenyl, an aromatic ether, a member of hydroxybiphenyls and a member of catechols.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
The molecule is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)CO)O5)C)CO
The molecule is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 19 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
SMILES: CCCC(C)C1(C(=O)NC(=S)NC1=O)CC
The molecule is a barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has a role as an anticonvulsant, a sedative, an environmental contaminant, a xenobiotic, a drug allergen and an intravenous anaesthetic. It derives from a 2-thiobarbituric acid. It is a conjugate acid of a thiopental(1-).
SMILES: CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
The molecule is a taxane diterpenoid isolated from Taxus sumatrana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a taxane diterpenoid, a carbotricyclic compound, an acetate ester, a benzoate ester, a secondary alcohol and a tertiary alcohol.
SMILES: C1=CC2=C(C=CC=C2N)C(=C1)N
The molecule is a naphthalenediamine compound having amino substituents in the 1- and 5-positions. It has a role as a carcinogenic agent.
SMILES: C1C/C(=N\\O)/C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO
The molecule is a member of the class of pyrazoles that is 1-(2-hydroxyethyl)pyrazole carrying additional 4-pyridyl and 1-(hydroxyimino)indan-5-yl substituents at positions 3 and 4 respectively. It has a role as a B-Raf inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of pyridines, a member of indanes, a ketoxime and a primary alcohol.
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-stearoyltaurine; major species at pH 7.3. It is a conjugate base of a N-stearoyltaurine.
SMILES: C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)Cl)Br
The molecule is an indolyl carbohydrate that is the beta-D-galactosaminide of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, a D-galactosaminide and a monosaccharide derivative. It derives from an indoxyl.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
The molecule is an amino trisaccharide consisting of beta-D-glucopyranuronic acid, 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-glucopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.
SMILES: CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)OO)OO
The molecule is a docosanoid that is (4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at the 7S- and 17S-positions. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoate.
SMILES: C(CC(=O)O)C(CO)C(=O)O
The molecule is the 2-hydroxymethyl derivative of glutaric acid. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxymethylglutarate.
SMILES: COC1=C(C=CC(=C1F)C2=NC(=C(C(=C2)N)Cl)C(=O)O)Cl
The molecule is a pyridinemonocarboxylic acid that is 4-amino-3-chloropyridine-2-carboxylic acid which is substituted by a 4-chloro-2-fluoro-3-methoxyphenyl group at position 6. It is a herbicide used for the control of broad-leaved weeds in cereals and oilseed rape. It has a role as a herbicide, a synthetic auxin and a metabolite. It is a member of monochlorobenzenes, a member of monofluorobenzenes, a monomethoxybenzene, a chloropyridine, an aminopyridine, a pyridinemonocarboxylic acid and a biaryl.
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=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)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=C1N=C(NC2=O)N)CO)O)O
The molecule is an RNA fragment comprised of two guanosine, one uridine, one adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-G-A-C-C-C.
SMILES: C1=C(NC=N1)CCNC(=O)CCN
The molecule is a beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of histamine. It has a role as a crustacean metabolite and an antioxidant. It is a beta-alanine derivative, a monocarboxylic acid amide and a member of imidazoles. It derives from a histamine.
SMILES: C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br
The molecule is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It has a role as a flame retardant.
SMILES: C(CSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
The molecule is a sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. It is a sulfur-containing amino acid, a non-proteinogenic L-alpha-amino acid and an organic sulfide.
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
The molecule is a member of pteridines, a monocarboxylic acid amide and a dicarboxylic acid. It has a role as an antineoplastic agent, an antirheumatic drug, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a DNA synthesis inhibitor, an abortifacient, a dermatologic drug, an antimetabolite and an immunosuppressive agent. It derives from a L-glutamic acid. It is a conjugate acid of a methotrexate(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O
The molecule is a linear amino pentasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with an N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
The molecule is a 17beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO
The molecule is an N-(polyunsaturated fatty acyl)ethanolamine resulting from the formal condensation of carboxy group of arachidonic acid with amino group of ethanolamine. It has a role as a neurotransmitter, a vasodilator agent and a human blood serum metabolite. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:4. It derives from an arachidonic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC2([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
The molecule is a glycosyl glycoside comprising D-fructose attached to a D-fructofuranosyl residue via a beta-(2->1)-linkage. It has a role as an algal metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[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)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O
The molecule is a branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino hexasaccharide.
SMILES: C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H](C2=CN=CN2)[C@@H](C(=O)N[C@H](CCO)[C@H]([C@H](C)C(=O)N[C@H](C(=O)NCCC3=N[C@H](CS3)C4=NC(=CS4)C(=O)NCCC(=N)N)C(C)(C)O)O)NC(=O)C5=C(C(=NC(=N5)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)N)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)O)O
The molecule is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite.
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O
The molecule is a glycosylgalactose that is beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-arabinopyranosyl derivative. It derives from a beta-D-galactose and an alpha-L-arabinopyranose.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC)O
The molecule is a sphingomyelin d18:1 in which the N-acyl group is specified as tetradecanoyl (myristoyl). It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 32:1. It derives from a tetradecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and docosanoyl respectively. It derives from an icosanoic acid and a docosanoic acid.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate.
SMILES: C=CCCCCCCCC(=O)[O-]
The molecule is a medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a dec-9-enoic acid.
SMILES: C[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)N(C)C.[I-]
The molecule is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-dimethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-[4-(dimethylamino)styryl]-N-methylpyridinium.
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)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO[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)O)O)O)O)O)O
The molecule is a branched mannooligosaccharide comprised of eight alpha-D-mannose residues arrangedin the configuration shown. It has a role as an epitope. It is a mannooligosaccharide and an octasaccharide.
SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O
The molecule is a trans-2-enoyl-CoA that is the S-sinapoyl derivative of coenzyme A. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a sinapoyl-CoA(4-).
SMILES: C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
The molecule is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase It has a role as a DNA synthesis inhibitor, an antibacterial drug and a topoisomerase IV inhibitor. It is an ofloxacin, a quinolone antibiotic and a fluoroquinolone antibiotic.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[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)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)O)CO)O)O
The molecule is a branched amino pentasaccharide consisting of a trisaccharide chain of beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and galE mutant of the core oligosaccharide of Neisseria meningitidis.
SMILES: C[C@H](C(=O)O)O
The molecule is an optically active form of lactic acid having (R)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a (R)-lactate. It is an enantiomer of a (S)-lactic acid.
SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
The molecule is a cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a nonadecanoic acid.
SMILES: C1CC(=O)[C@@H]2[C@@H]1[C@@H](C(=O)CC2)CCC(=O)O
The molecule is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid, a diketone and a carbobicyclic compound. It derives from a hydride of a hydrindane.
SMILES: COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
The molecule is a trimethoxyflavone that is quercetagetin methylated at position 6. It has a role as a metabolite, an antioxidant, an analgesic, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a lipoxygenase inhibitor. It is a member of flavonols, a pentahydroxyflavone and a monomethoxyflavone. It derives from a quercetagetin.
SMILES: C#CCOCCOCCOCCC(C(=O)NCCN(CC(=O)NCCNC1=C(C(=O)C1=O)NCCNC(=O)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)CC(=O)NCCNC8=C(C(=O)C8=O)NCCNC(=O)CCCCCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)C(=O)NCCN(CC(=O)NCCNC1=C(C(=O)C1=O)NCCNC(=O)CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)CC(=O)NCCNC1=C(C(=O)C1=O)NCCNC(=O)CCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
The molecule is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.