jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@]1(C[C@H]([C@@]2(C[C@H](C(=O)O2)O)C3=C1C4=C(C(=CC(=C4)OC)O)C(=O)O3)OC)O
The molecule is a benzochromene that is benzo[c]chromen-6-one which is substituted by hydroxy groups at positions 1, 4 and 7, methoxy groups at positions 3 and 9, a methyl group at position 1, and a 2-carboxy-2-hydroxyethyl group at position 4, and in which the carboxy group has undergone condensation with the 4-hydroxy group to afford the corresponding spirocyclic lactone. It is active against the pathogenic bacteria Agrobacterium tumefaciens, Bacillus subtilis, Pseudomonas lachrymans, Ralstonia solanacearum, Staphylococcus hemolyticus, and Xanthomonas vesicatoria, with MIC values in the range 25-100 mug/mL. It has a role as an antifungal agent and a fungal metabolite. It is an oxaspiro compound, a benzochromene, a secondary alcohol, a tertiary alcohol and a gamma-lactone.
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of tetradecan-1-ol. It has a role as a bacterial metabolite and a fungal xenobiotic metabolite. It is a hexadecanoate ester and a wax ester. It derives from a tetradecan-1-ol.
SMILES: C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N
The molecule is a dipeptide composed of L-aspartic acid and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-arginine.
SMILES: CCCCCC(CC)O
The molecule is an aliphatic alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a metabolite. It is an aliphatic alcohol and an octanol.
SMILES: CC(=O)N[C@@H](CCCNC(=O)N)C(=O)[O-]
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-citrulline.
SMILES: C1CCN[C@@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
The molecule is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (-)-(11S,2'R)-erythro-mefloquine.
SMILES: CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O
The molecule is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2 and a hydroxy group at position 3. It has a role as a signalling molecule.
SMILES: CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
The molecule is a diastereoisomeric mixture comprising equimolar amounts of L-(R)- and L-(S)-iprovalicarb. It is a systemic fungicide, specific to oomycetes, used on potatoes and grape vines. It has a role as an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is a diastereoisomeric mixture, a valinamide fungicide and a carbamate fungicide. It contains a L-(R)-iprovalicarb and a L-(S)-iprovalicarb.
SMILES: [C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O
The molecule is a tartrate(1-). It is a conjugate base of a L-tartaric acid. It is a conjugate acid of a L-tartrate(2-). It is an enantiomer of a D-tartrate(1-).
SMILES: CCCCCC1=CC(=CC(=O)O1)O
The molecule is a pyranone that is 2H-pyran-2-one in which the hydrogens at positions 4 and 6 are substituted by hydroxy and pentyl groups respectively. It has a role as a metabolite. It is a polyketide and a member of 2-pyranones.
SMILES: CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O
The molecule is a member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monosodium salt is the biological stain 'lissamine flavine FF'. It is a benzoisoquinoline, an arenesulfonic acid, an aromatic amine and a dicarboximide. It is a conjugate acid of a lissamine flavine FF(1-).
SMILES: [Be+2].O.O.O.O.[O-]S(=O)(=O)[O-]
The molecule is a hydrate of beryllium sulfate containing beryllium (in +2 oxidation state), sulfate and water moieties in the ratio 1:1:4. It contains a beryllium sulfate.
SMILES: C([C@@H](C(=O)O)O)O
The molecule is an optically active form of glyceric acid having L-configuration. It is a glyceric acid and a (2S)-2-hydroxy monocarboxylic acid. It is an enantiomer of a D-glyceric acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)C=O
The molecule is a member of the class of indoles that is glyoxal in which one of the hydrogens has been replaced by an indol-3-yl group. It is a member of indoles, a 2-oxo aldehyde and an aromatic ketone. It derives from a glyoxal.
SMILES: CC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (2E,24R)-2-methylpentacos-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 (omega-1)-hydroxy fatty acid ascaroside and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: C#CCC(=O)O
The molecule is a monocarboxylic acid consisting of acetylene carrying a carboxymethyl group. It is a monocarboxylic acid and a terminal acetylenic compound. It is a conjugate acid of a 3-butynoate.
SMILES: CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)[O-]
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-hydroxyibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3.
SMILES: CC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O
The molecule is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid bearing an additional 16-hydroxy substituent. It has a role as a metabolite.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N)N
The molecule is the L-enantiomer of 4-aminophenylalanine. It is an enantiomer of a 4-amino-D-phenylalanine. It is a tautomer of a 4-amino-L-phenylalanine zwitterion.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)O)O)O
The molecule is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via an alpha-linkage and a galactosyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
The molecule is 6-Deoxoteasterone in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a teasterone.
SMILES: C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N
The molecule is a derivative of viomycin having a phospho group attached to the side-chain OH group of one of the serine residues. It derives from a viomycin. It is a conjugate base of an O-phosphoviomycin(1+).
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[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)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, all linked sequentially (1->4), to each N-acetyl-D-glucosamine residue of which is (1->3)-linked an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
SMILES: CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C
The molecule is a member of the class of phenylureas that is urea which is substituted at position 1 by a 3-tert-butyl-1-methylpyrazol-5-yl group and at position 3 by a p-chlorophenyl group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of monochlorobenzenes and a member of phenylureas.
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[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)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)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)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O
The molecule is a branched amino decasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide units linked (1->3) and (1->6). It is an amino decasaccharide and a glucosamine oligosaccharide.
SMILES: C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
The molecule is a tetrahydroxyindolizidine alkaloid that consists of octahydroindolizine having four hydroxy substituents located at positions 1, 6, 7 and 8 (the 1S,6S,7R,8R,8aR-diastereomer). It has a role as a metabolite, an anti-HIV-1 agent, an anti-inflammatory agent and an EC 3.2.1.* (glycosidase) inhibitor.
SMILES: CO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3[C@H]([C@H]4[C@@H]([C@@]35C=C(C(=O)O5)C(=O)C6=CC(=C(C=C6)OC)O)O4)C(=CO2)C(=O)OC)CO)O)O
The molecule is an unusual iridoid monoterpenoid isolated from the leaves of Morinda citrifolia. It exhibits significant inhibition of UVB-induced Activator Protein-1 (AP-1) activity in cell cultures. It has a role as a metabolite and an AP-1 antagonist. It is an iridoid monoterpenoid, a beta-D-glucoside, a member of phenols, a gamma-lactone, an enone, an oxaspiro compound, an aromatic ether, an epoxide, an aromatic ketone and a methyl ester.
SMILES: CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an beta-D-glucoside in which the anomeric hydrogen of beta-D-glucopyranose is substituted by an octyl group. It has a role as a plant metabolite.
SMILES: CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CO)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]
The molecule is a member of the class of ferrichromes that is an iron(III) chelate of the homodetic cyclic hexapeptide cyclo(glycyl-L-serylglycyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl-N(5)-acetyl-N(5)-hydroxy-L-ornithyl). It has a role as a metabolite.
SMILES: C(=C\\C(=O)[O-])\\C(=C/C(=O)[O-])\\C(=O)[O-]
The molecule is trianion of 3-carboxy-cis,cis-muconic acid arising from deprotonation of all three carboxylic acid functions. It is a conjugate base of a 3-carboxy-cis,cis-muconic acid.
SMILES: CCCCCCCCCCCCCCI
The molecule is an organoiodine compound that is tetradecane substituted by an iodo group at position 1. It has a role as a metabolite.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O
The molecule is a glycophytoceramide comprising (2S,3S,4R)-2-aminononane-1,3,4-triol having an alpha-D-galctopyranosyl residue at the O-1 position and an tetracosanoyl group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
SMILES: C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O
The molecule is a semisynthetic, second-generation cephalosporin, with prop-1-enyl and (R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used to treat bronchitis as well as ear, skin and other bacterial infections. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O
The molecule is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has a role as an antiprotozoal drug and an agrochemical. It is a C-nitro compound and an organoarsonic acid. It derives from a phenylarsonic acid.
SMILES: C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl
The molecule is a tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has a role as a mite growth regulator and a tetrazine acaricide. It is an organochlorine acaricide, a member of monochlorobenzenes and a tetrazine. It derives from a hydride of a 1,2,4,5-tetrazine.
SMILES: CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
The molecule is a member of the class of isoindoles that is isoindole-1,3-dione substituted at position 4 by an acetamido group and at position 1 by a 1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl group. Used for treatment of psoriatic arthritis. It has a role as a phosphodiesterase IV inhibitor and a non-steroidal anti-inflammatory drug. It is an aromatic ether, a N-acetylarylamine, a sulfone and a member of phthalimides.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate (sn-phosphatidic acid) in which the acyl groups at positions 1 and 2 are specified as decanoyl and stearoyl respectively. It is a phosphatidic acid, a decanoate ester, an octadecanoate ester and a 1,2-diacyl-sn-glycerol 3-phosphate.
SMILES: C[C@@H]1C[C@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O
The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 38:1 in which the acyl groups at positions 1 and 2 are specified as (9Z)-octadecenoyl and eicosanoyl respectively. It derives from an icosanoic acid and an oleic acid.
SMILES: CCCCCCCC(=O)OCCC
The molecule is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid (caprylic acid) with the hydroxy group of propan-1-ol. It has a role as a metabolite.
SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC=O)O
The molecule is a member of the family of microcins comprising a heptapeptide covalently liinked to 3-aminopropyl-AMP via an acylphosphoramide linkage. A potent inhibitor of aspartyl-tRNA synthetase. It has a role as an EC 6.1.1.12 (aspartate--tRNA ligase) inhibitor. It derives from an adenosine 5'-monophosphate.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
The molecule is an 1-acyl-sn-glycero-3-phosphoserine in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).
SMILES: C(CC(=O)N)C(C(=O)O)O
The molecule is a dicarboxylic acid monoamide that is 5-amino-5-oxopentanoic acid carrying a hydroxy group at position 2. It is a metabolite identified in human breast milk. It has a role as a human metabolite. It is a dicarboxylic acid monoamide and a 2-hydroxy monocarboxylic acid. It derives from a glutaramic acid.
SMILES: C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
The molecule is a benzodioxole that consists of piperidine bearing 1,3-benzodioxol-5-yloxy)methyl and 4-fluorophenyl substituents at positions 3 and 4 respectively; the (3S,4R)-diastereomer. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It is a member of piperidines, a member of benzodioxoles, an organofluorine compound and an aromatic ether. It derives from a monofluorobenzene. It is a conjugate base of a paroxetinium(1+).
SMILES: CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=CN4CCC[C@H]4C(=O)N3
The molecule is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a [(8aS)-1-oxo-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group at position 3. It is a member of indoles and a pyrrolopyrazine.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O
The molecule is a trisaccharide that is lactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from a lactose and an alpha-D-Glcp-(1->2)-D-Glcp.
SMILES: C[C@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is the conjugate base of L-gamma-glutamyl-D-alanine arising from deprotonation of both carboxy groups and protonation of the glutamyl amino group; major species at pH 7.3. It is a conjugate base of a L-gamma-glutamyl-D-alanine.
SMILES: CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O
The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol where linoleoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-2-oleoyl-sn-glycerol.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O
The molecule is an amino disaccharide consisting of alpha- and beta-D-kanosaminyl residues joined by a (1<->1)-linkage. It has a role as an antimicrobial agent and a metabolite. It is a glycosyl glycoside derivative and an amino disaccharide. It is a conjugate base of a 3,3'-neotrehalosadiamine(2+).
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a glucosyl hydroxycinnamic acid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-sinapic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as a plant metabolite. It is a glucosyl hydroxycinnamic acid, a dimethoxybenzene, a monosaccharide derivative and a cinnamate ester. It derives from a beta-D-glucose and a trans-sinapic acid.
SMILES: CSCC[C@H](C(=O)[O-])N
The molecule is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
SMILES: CC[NH3+].C(=O)(C(F)(F)F)[O-]
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains a trifluoroacetate and an ethylaminium.
SMILES: CNC(=O)SC1=CC=C(C=C1)OS(=O)(=O)C
The molecule is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.
SMILES: CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)[O-])O)O)O
The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.
SMILES: CCCCCCC(CCCC)COS(=O)(=O)O
The molecule is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has a role as a surfactant. It derives from a 2-butyl-1-octanol. It is a conjugate acid of a 2-butyloctyl sulfate.
SMILES: CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O
The molecule is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.
SMILES: [C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol.
SMILES: CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
The molecule is a member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of quinazolines, a member of pyrazoles, a secondary amino compound and an aromatic amine.
SMILES: C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-]
The molecule is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a food component and a plant metabolite. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.
SMILES: CS(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F
The molecule is a phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.
SMILES: C(CP(=O)(O)O)[C@@H](C(=O)O)N
The molecule is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.