mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCC(C)CC(=O)[O-]</smiles> is a 3-methyl fatty acid anion that is the conjugate base of 3-methylundecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3-methyl fatty acid anion, a medium-chain fatty acid anion and a fatty acid anion 12:0. It is a conjugate base of a 3-methylundecanoic acid.
The molecule <smiles>C=1(C(=CC=2C=CC=CC2N1)C(O)=O)C=3NC([C@](N3)(C)C(C)C)=O</smiles> is A 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of (S)-imazaquin(1-). It is also related to or classified as 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid .
The molecule <smiles>CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@@H](O4)C(C)(C)O)C)C)OC)C</smiles> is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as a blocker of the voltage-gated potassium channel Kv1.3. It has a role as a metabolite and a potassium channel blocker. It is a cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a member of 4-pyranones and a ketene acetal.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)[C@@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N</smiles> is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidine-2-carboxylic acid with the secondary amino group of (2S)-2-(2-chlorophenyl)-N-(3,3-difluorocyclobutyl)-2-[(5-fluoropyridin-3-yl)amino]acetamide. It is approved by the FDA for the treatment of acute myeloid leukemia (AML) in patients with an isocitrate dehydrogenase-1 (IDH1) mutation. It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is a member of monochlorobenzenes, a cyanopyridine, a member of pyrrolidin-2-ones, an organofluorine compound, a tertiary carboxamide and a secondary carboxamide.
The molecule <smiles>C(=C/CCCCCCC(=O)[O-])\[C@@H](C[C@@H]1[C@H](CCCCC)O1)OO</smiles> is 12R(13S)-epoxy-10R-hydroperoxy-(8E)-octadecenoate(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion, hydroperoxy fatty acid anion.
The molecule <smiles>CCCCCCCCCCCCCCC(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)O</smiles> is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxypalmitic acid. It is a long-chain fatty acyl-CoA, a hydroxy fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 2-hydroxyhexadecanoic acid. It is a conjugate acid of a 2-hydroxypalmitoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCCCCCCCN=C=S</smiles> is an isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate and a methyl sulfide. It derives from a hydride of an octane.
The molecule <smiles>COc1cc(=O)oc2c(c(O)cc(C)c12)-c1c(O)cc(C)c2c(OC)cc(=O)oc12</smiles> is A member of the class of 8,8'-bicoumarins that is kotanin in which the methoxy groups at the 7 and 7' positions are replaced by hydroxy groups. A fungal metabolite, its isolation from Aspergillus niger was first reported in 1979. It has the role of Aspergillus metabolite. It is a conjugate acid of orlandin(1-). It is also related to or classified as 8,8'-bicoumarins.
The molecule <smiles>C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)O</smiles> is a quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring. It is a conjugate acid of a diphthinate.
The molecule <smiles>CC(=O)OC[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4[C@@H](OC5)O)C)O)C)(C)C</smiles> is a scalarane sesterterpenoid that is 23-acetoxy-12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by a hydroxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is an acetate ester, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 23-acetoxy-12-epi-deoxoscalarin.
The molecule <smiles>CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O</smiles> is an optically active form of vernolic acid having (12R,13S)-configuration. It is a conjugate acid of (-)-vernolate. It is also related to or classified as vernolic acid .
The molecule <smiles>CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride in which the acyl group is specified as (9E,12E,15E)-octadecatrienoyl. It is a 2-monoglyceride and a monoacylglycerol 18:3.
The molecule <smiles>CCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxydecanoic acid.
The molecule <smiles>CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)CO)O</smiles> is a phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the methyl group at C-11 has been hydroxylated. Major metabolite of Delta(9)-tetrahydrocannabinol. It has a role as a human xenobiotic metabolite. It derives from a Delta(9)-tetrahydrocannabinol.
The molecule <smiles>[K+].[O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O</smiles> is the potassium salt of clorazepic acid. It has the role of anxiolytic drug. It has the role of prodrug. It is also related to or classified as potassium salt.
The molecule <smiles>COC1=C(C=C2C(=C1)C[C@@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC</smiles> is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is a conjugate base of a (S)-donepezil(1+). It is an enantiomer of a (R)-donepezil.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)OO</smiles> is a docosanoid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid carrying a hydroperoxy substituent at position 17S. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoate.
The molecule <smiles>S1S[C@]23N(O[C@H]4[C@H](O)C=C[C@@H]([C@]4(C2)O)O)C(=O)[C@@H]([C@H](S1)C5=C(O)C(OC)=C(OC)C=C5)NC3=O</smiles> is 5-epi-trithiopretrichodermamide A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCC[C@@H]1O[C@@H]1C\C=C/CCCCCCCC([O-])=O</smiles> is A vernolate that is the conjugate base of (-)-vernolic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as vernolate .
The molecule <smiles>[H][C@@]1(CCC(=C)C=C1)C(C)C</smiles> is A beta-phellandrene in which the chiral centre has R configuration. It has the role of plant metabolite. It is also related to or classified as beta-phellandrene .
The molecule <smiles>CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C</smiles> is a chromanol that is 6-hydroxychromane which is substituted by a carboxy group at position 2 and by methyl groups at positions 2, 5, 7, and 8. A cell-permeable, water-soluble analogue of vitamin E, it is used as a standard for measuring the antioxidant capacity of complex mixtures. It has a role as an antioxidant and a radical scavenger. It is a chromanol, a member of phenols and a monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide in which the triaosyl group is 3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl attached to the primary hydroxy function of ceramide. A tumour antigen found in solid tumors such as breast carcinoma, nonsmall cell lung cancer, and melanoma, but not usually detected in normal human cells. It has a role as a tumour antigen.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having five double bonds located at positions 17, 20, 23, 26 and 29 (the 17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontapentaenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoate.
The molecule <smiles>C[C@@H](O[C@@H]1[C@@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(O)=O</smiles> is beta-muramic acid. Its functional parent is beta-D-glucosamine. It is also related to or classified as 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose .
The molecule <smiles>C1=C(C(=CC(=C1O)O)F)C[C@@H](C(=O)O)N</smiles> is a non-proteinognic L-alpha-amino acid that is L-alanine in which one of the hydrogens of the methyl group has been replaced by a 2-fluoro-4,5-dihydroxyphenyl group. It is a fluorophenol, a non-proteinogenic L-alpha-amino acid and a member of catechols. It derives from a L-dopa.
The molecule <smiles>C(CCCC\C=C\C(C/C=C\C/C=C\CC)OO)CCCC([O-])=O</smiles> is 12-HPETrE(1-). It is also related to or classified as icosanoid anion, hydroperoxy fatty acid anion.
The molecule <smiles>COCC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is 1-(10Z-heptadecenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion. Its functional parent is (10Z)-heptadecenoate. It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C\\1C(OC(=O)/C1=C/C2=CC(=C(C=C2)O)O)C3=CC(=C(C=C3)O)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a butan-4-olide and a member of catechols.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <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](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)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)NC(=O)C)CO)O)O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.
The molecule <smiles>[Cl-].OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A memeber of the class of anthocyanin chlorides that has cyanidin 3-O-beta-D-galactoside  as the cationic counterpart. It is also related to or classified as anthocyanin chlorides.
The molecule <smiles>CC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl</smiles> is an acetate ester obtained by formal condensation of the carboxy group of acetic acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It has a role as a chromogenic compound. It is a bromoindole, a chloroindole and an acetate ester. It derives from an indoxyl.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)C1=CSC(=N1)NC(=O)[C@H]([C@@H](C)C2=CC=CC=C2)N3C(=O)[C@H](NC3=O)C4=CC=C(C=C4)OCCO</smiles> is a carboxamide resulting from the formal condensation of the primary amino group of 4-propanoyl-1,3-thiazol-2-amine with the carboxy group of a 3-phenylbutiyric acid which has been substituted at position 2 by a (4R)-4-[p-(2-hydroxyethoxy)phenyl]-2,5-dioxoimidazolidin-1-yl group. It is a potent, highly selective inhibitormitogen-activated protein kinase 1/2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of 1,3-thiazoles, an imidazolidine-2,4-dione, an aromatic ketone and a secondary carboxamide.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dTDP-D-fucose.
The molecule <smiles>C(CCCC\C=C\C(C/C=C\CCCCC)OO)CCCC([O-])=O</smiles> is 12-HPEDE(1-). It is also related to or classified as icosanoid anion, hydroperoxy fatty acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)([O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OP(=O)([O-])OCCCN)CO)CO)CO)O)O</smiles> is the organophosphate oxoanion formed by proton loss from each of the phospho groups of 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. It is a conjugate base of a trihydrogen 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate.
The molecule <smiles>CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C</smiles> is QX-314. It has the role of local anaesthetic. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>S(=O)(=O)(NC(=O)NCCCCC)C1=C(NC2CCCCC2)C=CC([N+]([O-])=O)=C1</smiles> is BM 567.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)c1nc2c(nc(N)nc2=O)[nH]c1C</smiles> is A member of the class of methanopterins obtained by formal dehydrogenation at positions 5, 6, 7 and 8 of tetrahydromethanopterin. The parent of the class of methanopterins. It is also related to or classified as methanopterins.
The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2S1)O)CO</smiles> is a benzothiazine that is 2H-1,4-benzothiazin-3(4H)-one substituted by a hydroxy and a hydroxymethyl group at positions 7 and 5 respectively. It is an antibacterial agent from Ampelomyces. It has a role as a metabolite and an antibacterial agent. It is a member of phenols, a member of benzyl alcohols, a lactam and a benzothiazine.
The molecule <smiles>C1(OC(N(C1)C(=O)C(Cl)Cl)(C)C)C</smiles> is A member of the class of oxazolidines that is 1,3-oxazolidine which is substituted by two methyl groups, dichloroacetyl group and a methyl group at positions 2, 3 and 5, respectively. It is a herbicide safener. It has the role of herbicide safener. It is also related to or classified as tertiary carboxamide . It is also related to or classified as organochlorine compound . It is also related to or classified as oxazolidines.
The molecule <smiles>CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC</smiles> is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 4-amino-5-(ethylsulfonyl)-2-methoxybenzoic acid with the primary amino group of 2-(aminomethyl)-1-ethylpyrrolidine. It is a potent, selective dopamine D2 and D3 receptor antagonist. It is an atypical antipsychotic/antischizophrenic agent with limited extrapyrimidal side effects. It has a role as a second generation antipsychotic, a xenobiotic and an environmental contaminant. It is a member of pyrrolidines, an aromatic amine, a sulfone, a member of benzamides and an aromatic amide.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)(C)O</smiles> is 7alpha,25-dihydroxycholesterol. It has the role of human metabolite. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 25-hydroxy steroid, oxysterol.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])O)C)[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>CC(=CCNC1=NC=NC2=C1N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C</smiles> is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-7. It has a role as a metabolite. It is a N-glycosyl compound and a glucosyl-N(6)-isopentenyladenine.
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\CCCCCCCC(=O)[O-])O</smiles> is 12S(13S)-epoxy-11R-hydroxy-(9Z)-octadecenoate(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C2=C(C3=CC=CC=C3N2)C(=C1OC)OC)C[C@@H](C)O</smiles> is a carbazole alkaloid that is 9H-carbazole substituted by a methyl group at position 2, methoxy groups at positions 3 and 4 and a (2S)-2-hydroxypropyl group at position 1. Isolated from mycelial solid culture of Streptoverticillium morookaense, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a carbazole alkaloid, an aromatic ether and a secondary alcohol. It derives from a hydride of a 9H-carbazole.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)C5=CC=CO5)N)OC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of furoic acid with the secondary amino group of 6,7-dimethoxy-2-[(4aR,8aS)-octahydroquinoxalin-1-yl]quinazolin-4-amine. It has a role as an adenosine A2A receptor antagonist. It is a member of quinazolines, a member of furans, an aromatic ether, a quinoxaline derivative, an aromatic amide and a monocarboxylic acid amide.
The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)OC(=O)C9=CC(=C(C=C9)OC)OC)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)N)O</smiles> is an L-tyrosyl ester obtained by formal condensation of the carboxy group of L-tyrosine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-tyrosyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CC(=O)CCC(C(=O)O)N</smiles> is a 5-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate acid of a 2-amino-5-oxohexanoate.
The molecule <smiles>CCCCC[C@@H]1[C@H](O1)[C@H](/C=C\CCCCCCCC(=O)[O-])O</smiles> is 12R(13R)-epoxy-11S-hydroxy-9(Z)-octadecenoate(1-). It is also related to or classified as octadecanoid anion, epoxy fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is aldehydo-D-arabinose. It is also related to or classified as D-arabinose . It is also related to or classified as aldehydo-arabinose .
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a D-glucosyl salicylate in which the glucosyl moiety has beta-configuration at the anomeric centre. A transferrin binding compound used in research for cancer therapy. It is a D-glucosyl salicylate and a beta-D-glucoside.
The molecule <smiles>C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O</smiles> is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3, 4' and 5'. It has a role as a plant metabolite. It is a pentahydroxyflavone and a 7-hydroxyflavonol.