jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCC1=CC(=C(C(=C1C(=O)O)[O-])C/C=C(/C)\\CCC=C(C)C)O
The molecule is a dihydroxybenzoate that is the conjugate base of cannabinerolic acid, obtained by deprotonation of the carboxy group. It derives from an olivetolate. It is a conjugate base of a cannabinerolic acid.
SMILES: CCCCCCCCCCCCCC(=O)OC/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C
The molecule is a retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 13-cis-retinol. It is a tetradecanoate ester and a retinyl ester. It derives from a 13-cis-retinol.
SMILES: CCCCCCCC/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O
The molecule is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
The molecule is a glutathione conjugate obtained by formal 1,4-addition of the thiol function of glutathione to the enone function of prostaglandin A2 (where the newly formed stereocentre at position 11 has S-configuration). It is a glutathione conjugate, an organic sulfide and a prostanoid. It derives from a prostaglandin A2. It is a conjugate acid of a (S)-PGA2-S-glutathione conjugate(2-).
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O
The molecule is a tetrasaccharide comprising four mannosyl residues joined by alpha(1->2) linkages. It has a role as an epitope. It is a (1->2)-alpha-D-mannooligosaccharide and a mannotetraose.
SMILES: COC1=CC(=O)OC(=C1)[C@H](CC2=CC=CC=C2)N3C=C(C(=O)C=C3CC4=CC=CC=C4)C(=O)N
The molecule is a pyridine alkaloid with formula C27H24N2O5 that is isolated from Aspergillus niger and displays neuroprotective protperties. It has a role as an Aspergillus metabolite and a neuroprotective agent. It is a member of 4-pyridones, a monocarboxylic acid amide, a pyridine alkaloid, a member of 2-pyranones and an aromatic ether.
SMILES: C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)O1)C)C)[C@@H](C2=CC=C(C=C2)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)[C@@H](C)C(=O)N)NC(=O)[C@@H]([C@@H]([C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)[C@@H]([C@H](C)CC(C)C)O)O)O
The molecule is a 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has a role as a metabolite, an anti-HIV-1 agent and an antifungal agent. It is a member of guanidines, a member of phenols, a cyclodepsipeptide, a lactone and an oligopeptide.
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NC(=C)C(=O)N[C@H](C(=O)N[C@]23CCC(=N[C@@H]2C4=CSC(=N4)[C@H]([C@H](OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)N1)C(=C5)[C@H](C)O)C)NC(=O)C7=CSC(=N7)[C@@H](NC(=O)[C@H]8CSC(=N8)/C(=C/C)/NC(=O)[C@@H](NC(=O)C9=CSC3=N9)[C@@H](C)O)[C@@](C)([C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C
The molecule is a heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent. It has a role as an antibacterial drug, a metabolite, a protein synthesis inhibitor and an antineoplastic agent.
SMILES: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)C)C)OC1
The molecule is a spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a tetrasaccharide derivative, a spirostanyl glycoside and a cyclic ketal. It derives from a (25S)-5beta-spirostan-3beta-ol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)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)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O
The molecule is an N(4)-glycosyl-L-asparagine in which the glycosyl component is specified as beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc. It is a glucosaminoglycan, a glucosamine oligosaccharide and a N(4)-glycosyl-L-asparagine. It is a tautomer of a N(4)-{beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc}-Asn zwitterion.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)NC(=O)NC2=O
The molecule is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is an organophosphate oxoanion and a xanthosine 5'-phosphate. It is a conjugate base of a XDP.
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.
SMILES: CCCCCCCCCCCC(=O)N[C@H](C(=O)O)O
The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of dodecanoic acid (lauric acid) with the amino group of (2S)-hydroxyglycine. It derives from a dodecanoic acid. It is a conjugate acid of a N-dodecanoyl-(2S)-hydroxyglycinate.
SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C
The molecule is a dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.
SMILES: CCCCCCCC/C=C\\CCCCCC(=O)CC(=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
The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxooleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooleoyl-CoA.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N)O
The molecule is a dipeptide composed of L-leucine and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-threonine.
SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O
The molecule is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones.
SMILES: CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O
The molecule is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene.
SMILES: C1=CC=C(C=C1)C2=C(C(=CC=C2)O)O
The molecule is a member of the class of hydroxybiphenyls that is 1,1'-biphenyl substituted by hydroxy groups at positions 2 and 3. It is a member of catechols and a member of hydroxybiphenyls.
SMILES: C1=[N+](C2=NC=NC(=C2N1)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
The molecule is an organic cation that is the conjugate acid of adenosine 5'-monophosphate (AMP) obtained by selective protonation at position N1 on the purine moiety. It has a role as a fundamental metabolite. It is a conjugate acid of an adenosine 5'-monophosphate.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 20:0. It derives from an icosanoic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=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
The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA.
SMILES: CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](COP(=O)(O)O)N
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of O-phospho-D-serine with the amino group of m-octylaniline. An analogue of sphingosine-1-phosphate (S1P), it is a potent antagonist for both S1P1 and S1P3 receptors. It can inhibit S1P-induced migration of thyroid cancer cells, ovarian cancer cells, and neural stem cells. It has a role as a sphingosine-1-phosphate receptor 3 antagonist and a sphingosine-1-phosphate receptor 1 antagonist. It is a D-serine derivative, a secondary carboxamide, an organic phosphate, a phosphoric ester and an aromatic amide. It derives from an O-phospho-D-serine.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N
The molecule is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It derives from a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).
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/SC)O
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)acryloyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)acryloyl-CoA.
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)CCN)NC4=NC=CC(=N4)C5=CN=CC=C5
The molecule is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.
SMILES: C(CCNC(=O)N)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion of L-homocitrulline arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a L-homocitrulline.
SMILES: CSCC[C@@H](C(=O)O)NC=O
The molecule is a L-methionine derivative in which one of the hydrogens attached to the nitrogen is replaced by a formyl group. It has a role as a metabolite. It is a proteinogenic amino acid, a N-formyl amino acid and a L-methionine derivative. It is a conjugate acid of a N-formyl-L-methioninate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 9 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-nonaprenylbenzoic acid.
SMILES: C(=C\\C(=O)O)\\C=C/C(=O)O
The molecule is the cis,cis-isomer of muconic acid. It is produced during the degradation of chlorobenzene by bacteria like Bacillus. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a (2Z,4Z)-5-carboxypenta-2,4-dienoate.
SMILES: C1=CC=C2C(=C1)C(=C(N2)[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion that is 2'-alpha-mannosyl-L-tryptophan 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 2'-alpha-mannosyl-L-tryptophan.
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has a role as a Camellia sinensis metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (-)-epiafzelechin.
SMILES: C[C@H]1CC/C=C(\\CC2=C1CC(C2)(C)C)/C
The molecule is a bicyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.
SMILES: C(=[N-])=[N-].[Ca+2]
The molecule is the calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen It has a role as a fertilizer. It contains a cyanamide(2-).
SMILES: CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a S-butyryl-4'-phosphopantetheine(2-).
SMILES: C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\\C2=O)/COC(=O)[C@]1(C)O)C)([C@@H](C)O)O
The molecule is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol.
SMILES: CCCCCC(/C=C/C(C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O
The molecule is a trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid.
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C
The molecule is a steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is an acetate ester and a steroid ester. It derives from a sitosterol. It derives from a hydride of a stigmastane.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C
The molecule is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has a role as an antibacterial agent and an antifungal agent.
SMILES: C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)O)O)C)OC)C)C)O)C)C)C)(C)O)C
The molecule is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is a polyether antibiotic, a spiroketal, a 3-hydroxy monocarboxylic acid, a cyclic hemiketal and a member of oxolanes. It is a conjugate acid of a mutalomycin(1-).
SMILES: CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is a fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.
SMILES: CCCCCCC(CCCCCC)O
The molecule is a secondary alcohol that s tridecane substituted by a hydroxy group at position 7. It has a role as a plant metabolite. It derives from a hydride of a tridecane.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)O)O
The molecule is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 3-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC(=CC=C1O)S(=O)(=O)O
The molecule is an arenesulfonic acid that is phenol substituted by a sulfo group at C-4. It derives from a phenol.
SMILES: C1CC(=O)OC2=CC=CC=C21
The molecule is a chromanone that is the 3,4-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.
SMILES: C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O
The molecule is a stilbenoid that is the (2S,3S)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2R,3R)-trans-delta-viniferin.
SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl
The molecule is an N-sulfonylurea that is N-[o-(2-chloroethoxy)phenyl]sulfonylurea in which one of the hydrogens attached to the non-sulfonylated nitrogen has been replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is an aromatic ether, a N-sulfonylurea, a member of 1,3,5-triazines and an organochlorine compound.
SMILES: C(COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])[NH+]=C(N)N
The molecule is a zwitterionic form of L-lombricine where the carboxy and phosphate groups are anionic and the amino and guanidino groups are cationic; major species at pH 7.3. It is a tautomer of a L-lombricine.
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O
The molecule is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has a role as a dye. It is a member of azobenzenes, a monocarboxylic acid and a tertiary amino compound. It is a conjugate acid of a methyl red(1-).
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCCC
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and (9Z)-nonadec-9-enoyl respectively.
SMILES: CC(CC[C@@H](C(=O)O)N)N=C(N)N
The molecule is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted by a methyl group at position 5. It derives from a L-arginine.
SMILES: CCCCCCCC(=O)NCC(=O)O
The molecule is an N-acylglycine that has octanoyl as the acyl group. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from an octanoic acid and a glycine. It is a conjugate acid of a N-octanoylglycinate.
SMILES: C1=C(C(=O)NC(=O)N1)I
The molecule is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It derives from a uracil.
SMILES: CCCCCC(C(=O)O)O
The molecule is a monohydroxy fatty acid that is heptanoic acid with a hydroxy group substituted at position C-2. It has a role as a metabolite. It derives from a heptanoic acid.
SMILES: C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
The molecule is an organic sodium salt resulting from the formal condensation of Sirius red F3B (acid form) with six equivalents of sodium hydroxide. A polyazo dye used principally in staining methods for collagen and amyloid. It has a role as a fluorochrome and a histological dye. It contains a Sirius red F3B(6-).
SMILES: CCCCCCCCCCC/C=C\\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).
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)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)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 having an alpha-D-Glc-(1->3)-L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-(KDO)2-lipid A(6-).
SMILES: C1C[C@H](N=C1)C(=O)[O-]
The molecule is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (S)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (R)-1-pyrroline-5-carboxylate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O
The molecule is the conjugate base of dermatan sulfate, obtained by deprotonation of carboxy and sulfate groups. It is a monocarboxylic acid anion, an organosulfate oxoanion and a polyanionic polymer. It is a conjugate base of a dermatan sulfate.
SMILES: C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4.O.O.O
The molecule is a hydrate obtained by combining four molecules of perampanel with three molecules of water. Used as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an AMPA receptor antagonist and an anticonvulsant. It contains a perampanel.