anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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)OCCCCCN)CO)O)O)O)O is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.
The molecule CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C 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.
The molecule C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O is a quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of flavonols, a monosaccharide derivative, a polyphenol, a quercetin O-glucoside and a trihydroxyflavone.
The molecule C[C@H](CC[NH3+])[C@H](C(=O)NCCCC[C@@H](C(=O)[O-])[NH3+])[NH3+] is a peptide cation obtained by deprotonation of the carboxy group and protonation of the three amino groups of N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine; major species at pH 7.3. It is a conjugate acid of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine.
The molecule CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9).
The molecule C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C is a triterpenoid saponin that is 13,30-cyclodammarane-3,7,23,24,25-pentol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, an acetate ester, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a secondary alcohol.
The molecule C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C is a diterpenoid isolated from Ajuga bracteosa. It has a role as a plant metabolite. It is an acetate ester, a diterpenoid, a furofuran, a spiro-epoxide and a cyclic acetal.
The molecule C(S)(=NO)CCCCCCCCSC C(S)(=NO)CCCCCCCCSC is A methyl sulfide that is nonylthiohydroximate in which one of the terminal methyl hydrogens has been replaced by a methylthio group. It is also related to or classified as thiohydroximic acid  . It is also related to or classified as methyl sulfide  .
The molecule C1C[NH+](CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide.
The molecule C(/C(=C\\C=C(\\C(=O)O)/O)/C(=O)O)C(=O)O is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid in which the double bond geometry is specified as (2E,4Z). It is a conjugate acid of a (2E,4Z)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-).
The molecule 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\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
The molecule CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4)C)CC5=CC=CC=C5)(C)C)CC(C)C)C is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC(=O)O is biologically active derivative of anandamide It is a N-acylglycine and a fatty amide. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoylglycinate.
The molecule [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O)O)O)C(=O)O)O)O is a alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of an alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-).
The molecule C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)(C)O)C is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a macrolide antibiotic and an enone. It is a conjugate base of a novamethymycin(1+).
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-] is a tetracosapentaenoate that is the conjugate base of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid.
The molecule CC(C)[C@@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC(=O)O)N is a tetrapeptide composed of L-aspartic acid, L-valine, glycine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-valine, a glycine and a L-proline.
The molecule C([C@@H]([C@@H]([C@@H](COP(=O)(O)[O-])O)O)O)O is the polyanion of poly(ribitol phosphate) arising from global deprotonation of phosphate OH groups in the repeating units. It is an organophosphate oxoanion and a member of poly(ribitol phosphate)s. It is a conjugate base of a poly(ribitol phosphate).
The molecule 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 is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,9Z)-octadecadienoyl-CoA(4-).
The molecule C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H]8[C@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C is a physalin with antimalarial and antitumour activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent, an antileishmanial agent, an apoptosis inducer and an immunosuppressive agent. It is an enone, a lactone, a physalin and an epoxy steroid.
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.O=[Mo+2]=O is a molybdopterin dinucleotide in which the other nucleobase is cytosine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor.
The molecule [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)c1ccccc1)C(O)=O is A penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido group. It has the role of antibacterial drug . It is a conjugate acid of mezlocillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .
The molecule C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O is a proanthocyanidin consisting of (-)-epigallocatechin and (+)-catechin units joined by a (4alpha->6)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epigallocatechin and a (+)-catechin.
The molecule CCCCCCCCCCCCCCCCCCCCC(=O)OC is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of henicosanoic acid with methanol. It has a role as a plant metabolite. It derives from a henicosanoic acid.
The molecule CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.Cl is a hydrochloride obtained by combining equimolar amounts of tropisetron and hydrogen chloride. It has a role as an anti-inflammatory agent, an antiemetic, an apoptosis inhibitor, an immunomodulator, a neuroprotective agent, a nicotinic acetylcholine receptor agonist, a serotonergic antagonist and a trypanocidal drug. It contains a tropisetron(1+).
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O is a purine 2'-deoxyribonucleoside having guanine as the nucleobase. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from a guanosine.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCO is a very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine (Jasminum sambac). It has a role as a plant metabolite. It is a fatty alcohol 24:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a tetracosane.
The molecule O=C1N(C(=O)C(NCCCCC)=C1C=2C=3C(N(C2)C)=CC=CC3)C O=C1N(C(=O)C(NCCCCC)=C1C=2C=3C(N(C2)C)=CC=CC3)C is IM-54. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCCCCCCCCCCCC(C(=O)O)O is a long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxymyristate.
The molecule O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3O)C(O)=CC(OC)=C4OC)CO O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC4=C(C(=O)C3O)C(O)=CC(OC)=C4OC)CO is Gossypetin 7,8-dimethyl ether 4'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule 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]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5OP(=O)(O)O)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)OC[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)O)CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)CO)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)CO)O)O is a branched thirteen-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576.
The molecule CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C(N=CN=C87)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)O)O is an RNA fragment comprised of six cytidine, seven guanosine, seven adenosine and five uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-G-A-A-A-G-U-C-C-G-A-U-C-G-G-C-G-U-A-A-U-G-U-C-A. It has a role as an epitope.
The molecule C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)[C@H]([C@@](CC6=O)(C)O)[C@@H](C)OC(=O)C)O)O)O)OC(=O)C is a member of the class of bianthracenes resulting from the 7,7'-oxidative dimerisation of julichrome Q6. The major species at pH 7.3 It is a member of bianthracenes, an acetate ester, a cyclic ketone, a polyketide and a tertiary alcohol. It derives from a julichrome Q6. It is a conjugate acid of a julichrome Q6-6(1-).
The molecule C[C@@H]1C(=O)[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(=NC3=O)N)O)O)O)O is a CDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the deoxyglucose fragment has alpha-configuration. It is a CDP-4-dehydro-6-deoxy-D-glucose and a secondary alpha-hydroxy ketone. It is a conjugate acid of a CDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O is a galactotriose that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 6 have been converted to the corresponding beta-D-galactopyranosyl derivatives. It derives from a beta-D-Galp-(1->2)-beta-D-Galp and a beta-(1->6)-galactobiose.
The molecule [C@@H]1(C(CC=C1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O [C@@H]1(C(CC=C1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin C2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion .
The molecule [C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(O)=O)[H])[H])[H])[H])[H] [C@@]12([C@]3([C@@]([C@]1([C@@]4(CC[C@]24[H])[H])[H])([C@]5([C@@]3(C[C@@H]5CCCCCCCC(O)=O)[H])[H])[H])[H])[H] is A carbocyclic fatty acid consisting of octanoic acid which is terminally substituted by five fused cyclobutane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria. Its functional parent is octanoic acid . It is also related to or classified as saturated fatty acid , carbocyclic fatty acid , ladderane .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate.
The molecule C1=CC(=C(C=C1C=O)O)C(=O)O is a hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group. It is a member of phenols, an aldehyde and a monohydroxybenzoic acid. It derives from a salicylic acid.
The molecule C(C(=O)NO)N is a hydroxamic acid obtained by formal condensation of the carboxy group of glycine with the amino group of hydroxylamine. It has a role as an EC 1.4.4.2 [glycine dehydrogenase (aminomethyl-transferring)] inhibitor. It is a glycine derivative and a hydroxamic acid.
The molecule C1CCC(CC1)[NH2+]C2CCCCC2.C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCCC(=O)N[C@@H](CCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)[O-] is an organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has a role as a hapten.
The molecule CCCCC[C@H](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)O is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyoctanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyoctanoyl-CoA.
The molecule C(C[C@@H](C(=O)[O-])[NH2+]CCC(=O)[O-])C[NH+]=C(N)N is an amino acid zwitterion obtained from N(2)-(2-carboxyethyl)-L-arginine by the removal of a proton for both of the carboxy groups and the addition of a proton to the alpha-amino group and to the guanidyl group. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-mannose and a beta-D-galactose.
The molecule C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(OCC#C)=O)C)F C=1C(=C(N=CC1Cl)OC=2C=CC(=CC2)O[C@@H](C(OCC#C)=O)C)F is A carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has the role of herbicide . It has the role of agrochemical . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor . Its functional parent is clodinafop . Its functional parent is prop-2-yn-1-ol .  It is also related to or classified as carboxylic ester  . It is also related to or classified as propyzamide  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridines , aromatic ether .
The molecule CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O is the ammonium ion resulting from the protonation of the side-chain amino group of carteolol. It is a conjugate acid of a carteolol.
The molecule C/C=C/C(=O)COC(=O)C1=C(C=C(C=C1C)O)O is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3E)-1-hydroxypent-3-en-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a lysophosphatidylcholine 20:4 in which the the acyl group at position 1 is specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl. It derives from an all-cis-8,11,14,17-icosatetraenoic acid.
The molecule C1=CC2=C(C(=C1O)O)C(=O)C3=C(C=C(C=C3O2)O)O is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule CC1(CC(CC(N1[O])(C)C)NC2=C(C=C(C(=C2)NCCN)[N+](=O)[O-])[N+](=O)[O-])C is a C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has a role as an epitope. It is an aminopiperidine, a C-nitro compound and a member of aminoxyls. It derives from a TEMPO.
The molecule C1=C(NC(=O)NC1=O)C(=O)O is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil. It is a conjugate acid of an orotate.
The molecule [32SH2] is the stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur.
The molecule CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)C[C@H]1CCC(=O)C1C/C=C\\CCO is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(12-hydroxyjasmonyl)-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(3R)-12-hydroxyjasmonyl]-L-isoleucine.
The molecule C1=CC(=CC=C1/C=C/C(=O)NCCCC[NH2+]CCCNC(=O)/C=C/C2=CC=C(C=C2)O)O is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine.
The molecule C1=CC=C2C(=C1)C=CC3=CC=CC=C32 is a polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.' It has a role as an environmental contaminant and a mouse metabolite. It is an ortho-fused polycyclic arene, an ortho-fused tricyclic hydrocarbon and a member of phenanthrenes.
The molecule C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-] is a nitroarene that is fluorene substituted by a nitro group at position 2. It has a role as a carcinogenic agent and a mutagen. It derives from a fluorene.
The molecule CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C is a taxane diterpenoid that is taxa-4(20),11-diene in which the 5alpha, 9alpha, 10beta and 13alpha hydrogens have been replaced by acetoxy groups. It is a prominent secondary metabolite of yew heartwood. It has a role as a metabolite. It is a taxane diterpenoid, an acetate ester and a carbotricyclic compound.
The molecule C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)OP(=O)([O-])[O-])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+] is the doubly positive charged ammonium ion obtained from protonation of the four amino groups and deprotonation of the phosphate OH groups of kanamycin A 3'-phosphate; major species at pH 7.3. It is a conjugate acid of a kanamycin A 3'-phosphate.
The molecule O(O)[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC O(O)[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC is A hydroperoxyicosapentaenoate that is the conjugate base of (5S)-HpEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroperoxyicosapentaenoate .