anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N is a dipeptide formed from L-valine and L-proline residues. It has a role as a metabolite. It derives from a L-valine and a L-proline.
The molecule NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O is conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol arising from protonation of the guanidino groups; major species at pH 7.3. It is a conjugate acid of 1-guanidino-1-deoxy-scyllo-inositol . It is also related to or classified as guanidinium ion  .
The molecule C(C/C=C\C[C@@H](\C=C\C=C/C=C/C=C/C([C@H](C/C=C\CC)O)=O)O)C([O-])=O C(C/C=C\C[C@@H](\C=C\C=C/C=C/C=C/C([C@H](C/C=C\CC)O)=O)O)C([O-])=O is A docosanoid anion that is the conjugate base of 16-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3.     It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , hydroxy fatty acid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCCCCCCCCCCCCCCC)=O is A 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. Its functional parent is nonadecanoic acid . It is also related to or classified as lysophosphatidylcholine 19:0  . It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine  .
The molecule O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(C4=C(O)C=5C3=CC(OC)=CC5O)=O)C)C6=CC(OC)=CC(=C6C2O)OC O=C1C=2C(OC(=C1)C)=C(C3=C4OC(=CC(C4=C(O)C=5C3=CC(OC)=CC5O)=O)C)C6=CC(OC)=CC(=C6C2O)OC is 6'-O-demethylnigerone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C[C@H]([C@@]56[H])O)=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O is a beta-D-glucoside, a furonaphthodioxole and an organic heterotetracyclic compound. It has a role as an antineoplastic agent and a DNA synthesis inhibitor. It derives from a podophyllotoxin and a 4'-demethylepipodophyllotoxin.
The molecule C1CC[NH2+][C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O is an organic cation obtained by protonation of the secondary amino group of cobimetinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cobimetinib.
The molecule CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 CCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-dec-4-enoic acid. Its functional parent is cis-4-decenoic acid . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .
The molecule CC(=O)C=O is a 2-oxo aldehyde derived from propanal. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo aldehyde and a member of propanals.
The molecule C(C/C=C\CC(/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)=O)C([O-])=O C(C/C=C\CC(/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)=O)C([O-])=O is A docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3.     It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as docosanoid anion , hydroxy fatty acid anion , oxo fatty acid anion , polyunsaturated fatty acid anion .
The molecule C[C@H](CCCCCCCCCCC[C@H](CC(=O)O)O)O is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.
The molecule Brc1c[nH]c(=O)[nH]c1=O Brc1c[nH]c(=O)[nH]c1=O is A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen. It has the role of mutagen . Its functional parent is uracil . It is also related to or classified as pyrimidines , nucleobase analogue .
The molecule CC/C=C\\C[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)C/C=C\\CCC(=O)O)O is a hydroxydocosahexaenoic acid that is (4Z,9E,11E,13Z,15E,19Z)-docosa-4,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.
The molecule [C@@H]1([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])OC1O)O)O)NC(=O)C [C@@H]1([C@H]([C@@H]([C@@H](COP([O-])(=O)[O-])OC1O)O)O)NC(=O)C is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C=C7CC[C@@]56[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CCC(C=C7CC[C@@]56[H])=O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule [Ru++] [Ru++] is ruthenium(2+).  It is also related to or classified as monoatomic dication  . It is also related to or classified as ruthenium cation , divalent metal cation .
The molecule CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O CC(=O)N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organosulfate oxoanion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F is a member of the class of aminopyridines that is 2-amino-5-(trifluoromethyl)pyridine in which one of the amino hydrogens is replaced by a 3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl group. A fungicide used to control grey mould, downy mildew and other fungal pathogens. It has a role as an apoptosis inducer, an allergen, a xenobiotic, an environmental contaminant and an antifungal agrochemical. It is a C-nitro compound, a chloropyridine, an aminopyridine, a secondary amino compound, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
The molecule OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O OCC(=O)N[C@@H]1C(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O is N-glycoloyl-D-mannosamine 6-phosphate. Its functional parent is aldehydo-D-mannosamine . It is also related to or classified as aldehydo-N-acyl-D-mannosamine 6-phosphate  .
The molecule OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion , quinolinemonocarboxylate .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO is salipurposide. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule Nc1ccc(O)c(c1)C([O-])=O Nc1ccc(O)c(c1)C([O-])=O is A hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. Its functional parent is salicylate . It is also related to or classified as aminobenzoate , hydroxybenzoate .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It is a N-acylsphinganine-1-phosphocholine and a sphingomyelin 42:0. It derives from a tetracosanoic acid.
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C(C=C2C[C@H](C1)O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C is 7-keto-25-hydroxycholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as cholestanoid , oxysterol .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C=C[C@@]56[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C=C7C=C[C@@]56[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is 3-oxochol-4,6-dien-24-oyl-CoA(4-). It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCC(=O)O)O)O is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol.
The molecule [I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC [I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC is dithiazanine iodide. It has the role of anthelminthic drug . It has the role of fluorochrome . It is also related to or classified as benzothiazoles , organic iodide salt .
The molecule COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC is A diester compound consisting of pentane-1,5-diol with both hydroxyls bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. It has the role of nicotinic antagonist . It has the role of muscle relaxant . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as diester  .
The molecule CC/C=C\\C/C=C\\CCC/C=C/C=C/C=C\\CCCC(=O)[O-] is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.
The molecule C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)[O-])O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O is a monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has a role as a plant metabolite. It derives from a (-)-quinate. It is a conjugate base of a chlorogenic acid.
The molecule [O-]C([C@@H](CC[C@H](C)[NH3+])[NH3+])=O [O-]C([C@@H](CC[C@H](C)[NH3+])[NH3+])=O is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of (2R,5S)-2,5-diaminohexanoic acid . It is also related to or classified as alpha-amino-acid cation .
The molecule [Po] [Po] is A radioactive metallic element discovered in 1898 by Marie Sklodowska Curie and named after her home country, Poland (Latin Polonia).  It is also related to or classified as chalcogen  . It is also related to or classified as post-transition metal atom .
The molecule O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OCC=C(C)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OCC=C(C)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C is Lolitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1(=CN=C(C(=C1C(=O)[O-])O)C)C=O C1(=CN=C(C(=C1C(=O)[O-])O)C)C=O is A pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is also related to or classified as pyridinemonocarboxylate .
The molecule O1C(C1)COC(=O)C(C)=C O1C(C1)COC(=O)C(C)=C is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of glycidol. Its functional parent is methacrylic acid . Its functional parent is glycidol . It is also related to or classified as epoxide  . It is also related to or classified as enoate ester  .
The molecule CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 is A disaccharide derivative that consists of hesperetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of mutagen . Its functional parent is hesperetin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as rutinoside  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone , 3'-hydroxyflavanones , disaccharide derivative , flavanone glycoside .
The molecule C[C@](CC(=O)[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)O is an acyl-CoA oxoanion that results from the removal of all five protons from the phosphate and carboxylic acid groups of (3S)-3-hydroxy-3-methylglutaryl-CoA. It is a carboxylic acid anion and an acyl-CoA oxoanion. It is a conjugate base of a (3S)-3-hydroxy-3-methylglutaryl-CoA.
The molecule [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(C)=O [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(C)=O is 6'-O-acetylsalicin. Its functional parent is salicin . It is also related to or classified as aryl beta-D-glucoside .
The molecule [NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O [NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O is an alpha-amino-acid cation that is the conjugate acid of tryptophan, arising from protonation of the alpha-amino group. It is a conjugate acid of tryptophan . It is also related to or classified as alpha-amino-acid cation .
The molecule [H]C(=O)c1cc(N)ccc1O [H]C(=O)c1cc(N)ccc1O is A member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. Its functional parent is salicylaldehyde .  It is also related to or classified as phenols  . It is also related to or classified as benzaldehydes , substituted aniline , primary amino compound .
The molecule CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4 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.
The molecule [Sc] [Sc] is scandium atom. It is also related to or classified as rare earth metal atom , scandium group element atom , d-block element atom .
The molecule CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)[O-])C(=O)N)O)O)O is a phenolate anion that is the conjugate base of 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 6-methylpretetramide.
The molecule C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of plant metabolite . It is a conjugate acid of (S)-atropine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.
The molecule CC(=O)C1=CCCCN1 is a tetrahydropyridine bearing an acetyl group in the 6 position. It is the tautomer of CHEBI:59533 It is a tautomer of a 6-acetyl-2,3,4,5-tetrahydropyridine.
The molecule OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1 OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc1ccccc1 is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has the role of epitope . Its functional parent is glutaric acid . It is also related to or classified as monocarboxylic acid , dicarboxylic acid monoamide , organic phosphonate .
The molecule C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O is dianion of dTDP-D-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC(=O)C)CO [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1O)OC(=O)C)CO is 3'-O-acetylsalicin. Its functional parent is salicin . It is also related to or classified as aryl beta-D-glucoside .
The molecule OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O OC[C@H]1O[C@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O is A sugar dianhydride obtained by the condensation of two units of beta-D-fructofuranose. It has the role of metabolite . Its functional parent is beta-D-fructofuranose . It is also related to or classified as sugar dianhydride .
The molecule O=C(O)CCCCC[C@H]1O[C@]2([C@H](O)CC[C@@H]1O2)CCCCCCCCCCCC O=C(O)CCCCC[C@H]1O[C@]2([C@H](O)CC[C@@H]1O2)CCCCCCCCCCCC is Paecilonic acid B. It is also related to or classified as medium-chain fatty acid  .
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C=C2C[C@H](C1)O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C=C2C[C@H](C1)O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)(C)O)[H])[H])C)[H])C is 7beta,25-dihydroxycholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 7beta-hydroxy steroid  . It is also related to or classified as cholestanoid , oxysterol .
The molecule [C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C [C@]1(C(=O)C(C)=C([O-])C2=C1COC2=O)(C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)C is major microspecies at pH 7.3. It is also related to or classified as gamma-lactone  . It is also related to or classified as organic anionic group .
The molecule C=1(C=CC(=CC1)[N+]([O-])=O)COP(CC)(=O)O C=1(C=CC(=CC1)[N+]([O-])=O)COP(CC)(=O)O is A C-nitro compound that is ethylphosphonic acid esterified with (4-nitrophenyl)methanol; a phosphonate transition state analogue with affinity for catalytic antibody 7B9. It is also related to or classified as C-nitro compound , phosphonic ester .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O is a chondroitin sulfate in which the site of sulfation is carbon 6 of the N-acetylgalactosamine (GalNAc) sugar. It is a conjugate acid of a chondroitin 6'-sulfate anion.
The molecule CCCCCCCC(=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 is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-oxodecanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxodecanoic acid and a decanoyl-CoA. It is a conjugate acid of a 3-oxodecanoyl-CoA(4-).
The molecule [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1OC(=O)C)O)CO [C@@H]1(OC=2C(=CC=CC2)CO)O[C@@H]([C@@H](O)[C@@H]([C@H]1OC(=O)C)O)CO is 2'-O-acetylsalicin. Its functional parent is salicin . It is also related to or classified as aryl beta-D-glucoside .
The molecule CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O is a deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has a role as a human blood serum metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, a tertiary alpha-hydroxy ketone and a deoxycortisol.
The molecule [H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1C4=O [H]C12CC3(C)C(=O)C4(C)CC1(CCC1([H])C2(C)C=CC(=O)OC1(C)C)C31COC(=O)C1C4=O is A meroterpenoid with formula C25H30O6. It has the role of fungal metabolite . It is also related to or classified as gamma-lactone  . It is also related to or classified as cyclic ketone , epsilon-lactone , organic heterohexacyclic compound , meroterpenoid .