The molecule <smiles>CCCCCCC1CC1CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCC1CC1CCCCCCCCCC(O)=O</smiles> is A C18, saturated fatty acid composed of octadecanoic acid having an 11,12-methylene substituent forming a cyclopropane. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as saturated fatty acid , carbocyclic fatty acid .


The molecule <smiles>[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> <smiles>[H]C(=O)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C([O-])=O)=C(CSc3nnnn3C)CS[C@]12[H])c1ccccc1</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of O-formylcefamandole. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>O=C1C(O)=CC(O)=C2C1=CC3OC(C)=CC(C3C2=O)=O</smiles> <smiles>O=C1C(O)=CC(O)=C2C1=CC3OC(C)=CC(C3C2=O)=O</smiles> is Rubrocashmeriquinone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O</smiles> <smiles>CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O</smiles> is 3-isobutyl-1-methyl-7H-xanthine. Its functional parent is 7H-xanthine . It is also related to or classified as 3-isobutyl-1-methylxanthine .


The molecule <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)[O-])C)=O)C)[N+]([O-])=O</smiles> <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)[O-])C)=O)C)[N+]([O-])=O</smiles> is an enolate anion resulting from the deprotonation of the enol moiety of demethyldeoxyspectinabilin. The major species at pH 7.3. It is also related to or classified as enolate  .


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4C[C@@H]3O)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC=CC6C5C[C@@H]4C[C@@H]3O)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is 14-hydroxypaspalinine. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C</smiles> <smiles>CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C</smiles> is Leucomycin A4. It is also related to or classified as macrolide  . It is also related to or classified as butyrate ester  .


The molecule <smiles>C12=CC=C(C=C2OC[C@H]([C@H]1O)C=3C(=CC(=CC3)O)O)O</smiles> <smiles>C12=CC=C(C=C2OC[C@H]([C@H]1O)C=3C(=CC(=CC3)O)O)O</smiles> is A member of the class of hydroxyisoflavans that is isoflavan-4-ol which is substituted at positions 7, 2' and 4' by hydroxy groups (the 3R,4R stereoisomer). It is also related to or classified as resorcinols , hydroxyisoflavans .


The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3C(=O)O[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> is A scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has the role of metabolite . It is also related to or classified as scalarane sesterterpenoid .


The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1[C@H]2[C@H](C=C[C@H]1C)C[C@](O)(C)C[C@@H]2C</smiles> <smiles>O=C(O)/C=C/C=C/[C@H]1[C@H]2[C@H](C=C[C@H]1C)C[C@](O)(C)C[C@@H]2C</smiles> is Tanzawaic acid E. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>O=C1N([C@]2(C(=O)O[C@@H]2C)[C@]([C@H]1C)(O)[C@@H](OC)C[C@H]([C@@H](O)/C=C/C=C/CNC(=O)C([C@H](O)/C(=C\C=C/C=C/CC=3OC=NC3)/C)(C)C)C)C</smiles> <smiles>O=C1N([C@]2(C(=O)O[C@@H]2C)[C@]([C@H]1C)(O)[C@@H](OC)C[C@H]([C@@H](O)/C=C/C=C/CNC(=O)C([C@H](O)/C(=C\C=C/C=C/CC=3OC=NC3)/C)(C)C)C)C</smiles> is 16-methyloxazolomycin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C12=CC=C(C=C2OC[C@H]([C@H]1O)C3=C(C=C4C(=C3)OCO4)O)O</smiles> <smiles>C12=CC=C(C=C2OC[C@H]([C@H]1O)C3=C(C=C4C(=C3)OCO4)O)O</smiles> is A member of the class of hydroxyisoflavans that is isoflavan-4,7-diol which is substituted by a hydroxy group at the 2' position and by a methylenedioxy group at the 4'-5' positions (the R,R stereoisomer). It is also related to or classified as benzodioxoles , hydroxyisoflavans .


The molecule <smiles>CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12</smiles> <smiles>CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12</smiles> is (5,12,13-Triaza-indeno[1,2-b]anthracen-13-yl)-acetic acid ethylester. It is also related to or classified as ethyl ester  . It is also related to or classified as organic heteropentacyclic compound .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H]3O[C@@]4(C[C@H]3[C@H]1CO4)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H]3O[C@@]4(C[C@H]3[C@H]1CO4)C)O</smiles> is Phomonaphthalenone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C12=CC=C(C=C2OC[C@@H]([C@H]1O)C=3C(=CC(=CC3)OC)O)O</smiles> <smiles>C12=CC=C(C=C2OC[C@@H]([C@H]1O)C=3C(=CC(=CC3)OC)O)O</smiles> is A 7,2'-dihydroxy-4'-methoxyisoflavanol that has 3S,4R configuration. It is also related to or classified as 7,2'-dihydroxy-4'-methoxyisoflavanol  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H](C)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched tetrasaccharide consisting of an alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc trisaccharide chain, to the central rhamnose residue is also linked alpha(1->4) a D-glucose residue. Derived from the Shigella liposaccharide O-antigen, it has antigenic properties. It has the role of antigen . It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@@H](N3C1=O)[C@@H](O)CCC4=O)[C@H]5[C@H](O)C=CC([C@@H]5C2)=O)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@@H](N3C1=O)[C@@H](O)CCC4=O)[C@H]5[C@H](O)C=CC([C@@H]5C2)=O)C</smiles> is Penicibrocazine E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)CSC3=NN=C(S3)C)C(=O)O)C([C@H]2NC(=O)CN4C=NN=N4)=O)[H]</smiles> is A first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has the role of antibacterial drug . It is a conjugate acid of cefazolin(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as tetrazoles , thiadiazoles , beta-lactam antibiotic allergen .


The molecule <smiles>[O-]C(NC(NC([O-])=O)=O)=O</smiles> <smiles>[O-]C(NC(NC([O-])=O)=O)=O</smiles> is an organic anion resulting from the deprotonation of both of the carboxy groups of 1,3-dicarboxyurea. The major species at pH 7.3. It is also related to or classified as organic anion .


The molecule <smiles>S([C@]12N(O[C@H]3[C@H](O)C=CC=C3C1)C(=O)[C@]4(OC=5C(OC)=C(OC)C=CC5[C@H]4SC)N(C2=O)C)C</smiles> <smiles>S([C@]12N(O[C@H]3[C@H](O)C=CC=C3C1)C(=O)[C@]4(OC=5C(OC)=C(OC)C=CC5[C@H]4SC)N(C2=O)C)C</smiles> is Peniciadametizine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C</smiles> is Paspalitrem A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC(NC(NC([O-])=O)=O)=O</smiles> <smiles>NC(NC(NC([O-])=O)=O)=O</smiles> is an organic anion resulting from the deprotonation of the carbamic acid group of 1-carboxybiuret. It is also related to or classified as organic anion .


The molecule <smiles>O=C1C2=C(OC(=C1)C3(OC3CC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> <smiles>O=C1C2=C(OC(=C1)C3(OC3CC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> is Kapurimycin A2. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](OC(=O)CC)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](OC(=O)CC)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem N 10-O-propionate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=C(C([O-])=O)C=CC(=C1)[N+]([O-])=O</smiles> <smiles>C1=C(C([O-])=O)C=CC(=C1)[N+]([O-])=O</smiles> is A member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. Its functional parent is benzoate . It is also related to or classified as benzoates .


The molecule <smiles>O=C1C(=O)C(=C(CC2=C(OC)C(=C(O)C=C2C)C)C(=C1C)O)C</smiles> <smiles>O=C1C(=O)C(=C(CC2=C(OC)C(=C(O)C=C2C)C)C(=C1C)O)C</smiles> is Pleosporallin E. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/COS([O-])(=O)=O)\C)\C)\C</smiles> <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/COS([O-])(=O)=O)\C)\C)\C</smiles> is A member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a sulf group. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>O=C1C=C2[C@]([C@H](C(=C)C)C[C@@H]3[C@]2(O3)[C@]4([C@]1([C@@H](/C(=C\C(O)CC(C(=O)O)C)/C)C[C@H]4O)C)C)(CCC(=O)OC)C</smiles> <smiles>O=C1C=C2[C@]([C@H](C(=C)C)C[C@@H]3[C@]2(O3)[C@]4([C@]1([C@@H](/C(=C\C(O)CC(C(=O)O)C)/C)C[C@H]4O)C)C)(CCC(=O)OC)C</smiles> is Elfvingic acid H Me ester. It is also related to or classified as triterpenoid  .


The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O</smiles> is A cephalosporin organic sodium salt having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups. It is also related to or classified as organic sodium salt .


The molecule <smiles>O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)N2)[C@@H]1\C=C\C#C</smiles> <smiles>O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)N2)[C@@H]1\C=C\C#C</smiles> is an azaspiro compound that is 1-azaspiro[5.5]undecane substituted by a hydroxy group at position 8, a but-1-en-3-yn-1-yl group at position 7 and a pent-3-en-1-yn-5-yl group at position 2 (the 2S,6R,7S,8S stereoisomer). It has the role of metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as azaspiro compound .


The molecule <smiles>C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O.[NH4+]</smiles> <smiles>C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of equimolar amounts of glufosinate-P and ammonia. A glutamine synthetase inhibitor, used as a herbicide to control annual weeds and grasses. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as ammonium salt .


The molecule <smiles>O=C(O)CCCCCCCC(O)C(O)C(O)C#CC(O)CCCC</smiles> <smiles>O=C(O)CCCCCCCC(O)C(O)C(O)C#CC(O)CCCC</smiles> is Gallicynoic acid F. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C</smiles> <smiles>CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C</smiles> is Leucomycin A5. It is also related to or classified as macrolide  . It is also related to or classified as butyrate ester  .


The molecule <smiles>C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O</smiles> <smiles>C([C@H](CCP(=O)(C)[O-])[NH3+])([O-])=O</smiles> is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate-P zwitterion. It is also related to or classified as phosphinothricin(1-)  .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 4-position via a beta-linkage. Important epitope forming part of the O-polysaccharides of some Gram-negative bacteria. It has the role of epitope . It is also related to or classified as amino disaccharide .


The molecule <smiles>COc1cc2oc(=O)ccc2c(OC)c1OC</smiles> <smiles>COc1cc2oc(=O)ccc2c(OC)c1OC</smiles> is A member of the class of coumarins that is coumarin substituted by methoxy groups at positions 5, 6 and 7. It has the role of metabolite . It has the role of antibacterial agent . Its functional parent is coumarin . It is also related to or classified as coumarins , aromatic ether .


The molecule <smiles>C1CCCC1</smiles> <smiles>C1CCCC1</smiles> is A cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has the role of non-polar solvent .  It is also related to or classified as cycloalkane  . It is also related to or classified as volatile organic compound , cyclopentanes .


The molecule <smiles>O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4O)(C)CC2)C</smiles> <smiles>O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4O)(C)CC2)C</smiles> is Guanacastepene E. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>O=C1C2=C(C(O)=C([C@@H]3O[C@H]([C@@H](N(C)C)CC3)C)C=C2)C(=O)C45C16OC67C(=O)C[C@@](O)(C)CC7(O[C@@H]8O[C@H]([C@@H](N(C)C)CC8)C)CC4O5</smiles> <smiles>O=C1C2=C(C(O)=C([C@@H]3O[C@H]([C@@H](N(C)C)CC3)C)C=C2)C(=O)C45C16OC67C(=O)C[C@@](O)(C)CC7(O[C@@H]8O[C@H]([C@@H](N(C)C)CC8)C)CC4O5</smiles> is Monacyclinone F.  It is also related to or classified as glycoside  . It is also related to or classified as anthraquinone .


The molecule <smiles>OC(CC([O-])=O)c1ccccc1</smiles> <smiles>OC(CC([O-])=O)c1ccccc1</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 3-hydroxy-3-phenylpropionic acid.  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as benzyl alcohols .


The molecule <smiles>CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O</smiles> <smiles>CO[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O</smiles> is an amino disaccharide consisting of beta-D-glucopyranuronic acid having a 4-acetamido-4,6-dideoxy-2-O-methyl-alpha-L-galactopyranosyl attached at the 4-position. Its functional parent is beta-D-glucuronic acid . It is also related to or classified as amino disaccharide .


The molecule <smiles>OC(CC(O)=O)c1ccccc1</smiles> <smiles>OC(CC(O)=O)c1ccccc1</smiles> is A 3-hydroxy carboxylic acid that is 3-phenylpropionic acid in which one of the hydrogens beta to the carboxy group is replaced by a hydroxy group. Its functional parent is 3-phenylpropionic acid . It is a conjugate acid of 3-hydroxy-3-phenylpropionate . It is also related to or classified as monocarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>C([C@@H](CCP(=O)(C)[O-])[NH3+])([O-])=O</smiles> <smiles>C([C@@H](CCP(=O)(C)[O-])[NH3+])([O-])=O</smiles> is an organic anion resulting from the deprotonation of the phosphinic acid group of (2R)-glufosinate zwitterion. It is also related to or classified as phosphinothricin(1-)  .


The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is A branched amino pentasaccharide consisting of a tetrasaccharide chain of alpha-D-glucose, alpha-L-rhamnose, N-acetyl-beta-D-glucosamine and alpha-L-rhamnose residues linked sequentially (1->4), (1->3) and (1->2), to the non-reducing rhamnose residue of which is also linked (1->3) a further alpha-L-rhamnose residue. Derived from the Shigella liposaccharide O-antigen, it shows antigenic properties. It has the role of antigen . It is also related to or classified as amino pentasaccharide .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(=O)CCC(O)=O</smiles> is A derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone). Its functional parent is cortisol .  It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as hemisuccinate , dicarboxylic acid monoester .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid. It is a conjugate acid of cyclohex-1-ene-1-carbonyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C([C@@H](CCP(=O)(C)O)[NH3+])([O-])=O</smiles> <smiles>C([C@@H](CCP(=O)(C)O)[NH3+])([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate. It is a conjugate acid of (2R)-glufosinate zwitterion(1-) . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>NC(CCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)C(O)=O</smiles> <smiles>NC(CCn1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O)C(O)=O</smiles> is A derivative of uridine, bearing an additional 3-amino-3-carboxypropyl substituent at position 5 on the uracil ring. It is also related to or classified as uridines .


The molecule <smiles>CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O</smiles> <smiles>CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O</smiles> is 3-isobutyl-1-methyl-9H-xanthine. Its functional parent is 9H-xanthine . It is also related to or classified as 3-isobutyl-1-methylxanthine .


The molecule <smiles>O=CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> <smiles>O=CC=1C2=C(C=CC=C2)N(C1)C3OC(C(O)C(C3O)O)CO</smiles> is 1-(1-b-Glucopyranosyl)-1H-indole-3-carbaldehyde. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as indoles .


The molecule <smiles>C([C@H](CCP(=O)(C)O)[NH3+])([O-])=O</smiles> <smiles>C([C@H](CCP(=O)(C)O)[NH3+])([O-])=O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of glufosinate-P. It is a conjugate acid of glufosinate-P zwitterion(1-) . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O</smiles> is A cephalosporin carboxylic acid anion having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups, formed by proton loss from the carboxy group of cefazolin. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>O=C1OC(C2=CC[C@]3([C@](C2=C1)(C(=O)C)C[C@]4(C(=O)[C@]5([C@@]3(C(=O)O[C@H]5C)C4=C)O)C)C)(C)C</smiles> <smiles>O=C1OC(C2=CC[C@]3([C@](C2=C1)(C(=O)C)C[C@]4(C(=O)[C@]5([C@@]3(C(=O)O[C@H]5C)C4=C)O)C)C)(C)C</smiles> is Dhilirolide M. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H](C)[C@@H](NC(C)=O)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)C(O)=O)[C@@H](O)[C@@H]2OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen . It is also related to or classified as glycopeptidolipid .


The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C[C@@H](O)C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)CC(=O)C)C(=C1)O</smiles> <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C[C@@H](O)C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)CC(=O)C)C(=C1)O</smiles> is Hypochromin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C=CCC=C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-2,5-diene-1-carboxylic acid. Its functional parent is coenzyme A . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C([C@@H](CCP(=O)(C)O)N)(O)=O</smiles> <smiles>C([C@@H](CCP(=O)(C)O)N)(O)=O</smiles> is A 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has R configuration at position 2. The enantiomer of glufosinate-P. It is also related to or classified as 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid  .


The molecule <smiles>[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is an octose sugar sometimes found in Gram-negative bacteria as a lipopolysaccharide constituent, in combination with its 3-deoxy derivative (alpha-D-Kdo).   It is also related to or classified as aldooctose  . It is also related to or classified as monocarboxylic acid , carbohydrate acid .


The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@@H](O)C(=C)C)NC2C(C=C)(C)C)C</smiles> <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=CC(=C3)C[C@@H](O)C(=C)C)NC2C(C=C)(C)C)C</smiles> is Variecolorin C. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@H](CCP(=O)(C)O)N)(O)=O</smiles> <smiles>C([C@H](CCP(=O)(C)O)N)(O)=O</smiles> is A 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has S configuration at position 2. A glutamine synthetase inhibitor, it is used (generally as the corresponding ammonium or sodium salts, known as glufosinate-P-ammonium and glufosinate-P-sodium, respectively) as a herbicide to control annual weeds and grasses. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor . It has the role of herbicide . It has the role of agrochemical . It is also related to or classified as 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid  .


The molecule <smiles>C=1C=CC2=C(C1)SC(=N2)OCC(=O)N(C)C3=CC=CC=C3</smiles> <smiles>C=1C=CC2=C(C1)SC(=N2)OCC(=O)N(C)C3=CC=CC=C3</smiles> is mefenacet. It has the role of herbicide . It has the role of antimitotic . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as benzothiazoles .


The molecule <smiles>CC(C)=CCc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12</smiles> <smiles>CC(C)=CCc1cccc2c(C[C@H](N)C(O)=O)c[nH]c12</smiles> is an L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan. It is also related to or classified as L-tryptophan derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>O=C1N(C(O)(C(=O)O)CC1)C(C(=O)O)CCNC(=O)CC(C(=O)O)C(=O)NCCCN(O)C(=O)CCCCCCCCC</smiles> <smiles>O=C1N(C(O)(C(=O)O)CC1)C(C(=O)O)CCNC(=O)CC(C(=O)O)C(=O)NCCCN(O)C(=O)CCCCCCCCC</smiles> is Baumannoferrin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC12CC3CC(C)(C1)CC(N)(C3)C2</smiles> <smiles>CC12CC3CC(C)(C1)CC(N)(C3)C2</smiles> is A primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has the role of antidepressant . It has the role of antiparkinson drug . It has the role of dopaminergic agent . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It is also related to or classified as primary aliphatic amine  . It is also related to or classified as adamantanes .


The molecule <smiles>O[C@@H]([C@@H](O)CO)[C@H](O)C(O)=O</smiles> <smiles>O[C@@H]([C@@H](O)CO)[C@H](O)C(O)=O</smiles> is A ribonic acid having L-configuration. It has the role of bacterial metabolite . It is also related to or classified as ribonic acid .


The molecule <smiles>C(C(CCP(=O)(C)O)N)(O)=O</smiles> <smiles>C(C(CCP(=O)(C)O)N)(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is 2-aminobutanoic acid which is substituted at position 4 by a hydroxy(methyl)phosphoryl group. It is also related to or classified as phosphinic acids , non-proteinogenic alpha-amino acid .


The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S2. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>N[C@@H](CSCCB(O)O)C(O)=O</smiles> <smiles>N[C@@H](CSCCB(O)O)C(O)=O</smiles> is l-cysteine substituted at sulfur by a 2-boronoethyl group. It is also related to or classified as L-cysteine thioether , organoboron compound , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCC=CC1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexa-1,4-diene-1-carboxylic acid. Its functional parent is coenzyme A . It is also related to or classified as acyl-CoA  .


The molecule <smiles>N[C@@H](Cc1cncn1[C@@H]([C@H](N)C(O)=O)c1ccc(O)cc1)C(O)=O</smiles> <smiles>N[C@@H](Cc1cncn1[C@@H]([C@H](N)C(O)=O)c1ccc(O)cc1)C(O)=O</smiles> is an L-tyrosine in which one of the beta-hydrogens in L-tyrosine is replaced by a L-histidino group joined via the N(pros)-position. It is also related to or classified as L-tyrosine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@H]([C@H](C1)O)C(=O)O)[H])(CC[C@@]4([C@@H](CCC(C(C)C)=C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@H]([C@H](C1)O)C(=O)O)[H])(CC[C@@]4([C@@H](CCC(C(C)C)=C)C)[H])[H])C)[H])C</smiles> is A steroid acid resulting from the formal oxidation of the formyl group of 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol to the corresponding carboxylic acid. Its functional parent is 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol . It is a conjugate acid of 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylate . It is also related to or classified as steroid acid .


The molecule <smiles>O=C1C(=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> <smiles>O=C1C(=C(OC)C2=C3OC(=CC(=C3C(=CC2=C1)O)O)C)C4=C5OC(=CC(C5=C(O)C=6C4=CC(OC)=CC6OC)=O)C</smiles> is Asperpyrone A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@H]([C@H](C1)O)C(=O)[O-])[H])(CC[C@@]4([C@@H](CCC(C(C)C)=C)C)[H])[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@H]([C@H](C1)O)C(=O)[O-])[H])(CC[C@@]4([C@@H](CCC(C(C)C)=C)C)[H])[H])C)[H])C</smiles> is A steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid. The major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>Nc1ccc(Cc2ccc(N)cc2)cc1</smiles> <smiles>Nc1ccc(Cc2ccc(N)cc2)cc1</smiles> is an aromatic amine that is diphenylmethane substituted at the 4-position of each benzene ring by an amino group. It has the role of carcinogenic agent . It has the role of allergen . It is also related to or classified as aromatic amine .


The molecule <smiles>O=C(OC)CCCCCCCCCCCC(C)C</smiles> <smiles>O=C(OC)CCCCCCCCCCCC(C)C</smiles> is methyl 13-methyltetradecanoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O=C1C=C[C@@H]([C@]1(O)C(O)CCCCCCCCCCCCCC)OC(=O)C</smiles> <smiles>O=C1C=C[C@@H]([C@]1(O)C(O)CCCCCCCCCCCCCC)OC(=O)C</smiles> is 4-O-acetyl hygrophorone A14. It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]</smiles> <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]</smiles> is A 3beta-sterol that is 5alpha-ergosta-7,24(28)-diene which is substituted at the  3beta and 4alpha positions by hydroxy and formyl groups, respectively. Its functional parent is 4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol . It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 4alpha-formyl steroid  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytosterols .


The molecule <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> <smiles>BrC1=C(OC2=C(Br)C=C(Br)C=C2)C(O)=CC=C1OC3=C(Br)C=C(OC4=CC(Br)=C(O)C=C4)C=C3OC5=C(Br)C=C(Br)C=C5</smiles> is Crobetabyanol A.  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>[H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C</smiles> <smiles>[H]C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(C)C</smiles> is A tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7. It has the role of protease inhibitor . It is also related to or classified as tetrapeptide  .


The molecule <smiles>O=C1N2[C@](OC[C@@H]2C(=O)O)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O)=CC=C7)C(C6C=C5CCC4C3)=O)C</smiles> <smiles>O=C1N2[C@](OC[C@@H]2C(=O)O)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O)=CC=C7)C(C6C=C5CCC4C3)=O)C</smiles> is TMC-66. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]</smiles> <smiles>C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CCC(=C)C(C)C)[H]</smiles> is A 3beta-sterol that is 24-methylidenelophenol in which the methyl group at position 4 has been oxidised to the corresponding hydroxymethyl group. Its functional parent is 24-methylidenelophenol . It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 3beta-hydroxy steroid  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having an alpha-L-rhamnosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide .


The molecule <smiles>O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=5C1=C(O)C=CC5)O</smiles> <smiles>O=C1C2=C(O)C3=C([C@@H](O[C@@H]4O[C@H]([C@@H](O)[C@H](C4)N(C)C)C)[C@@](O)(CC)CC3)C(=C2C(=O)C=5C1=C(O)C=CC5)O</smiles> is Iremycin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C1=CC=C(C(=C1C(O)=O)S(NC(NC2=NC(=NC(=N2)N(C)C)OCC(F)(F)F)=O)(=O)=O)C</smiles> <smiles>C1=CC=C(C(=C1C(O)=O)S(NC(NC2=NC(=NC(=N2)N(C)C)OCC(F)(F)F)=O)(=O)=O)C</smiles> is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens has been replaced by a (2-carboxy-6-methylphenyl)sulfonyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl group. An acetolactate synthase inhibitor, it is used (generally as the corresponding methyl ester proherbicide) to control annual and perennial broad-leaved weeds in sugar beet and other crops. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor . It has the role of herbicide . It has the role of agrochemical .    It is also related to or classified as organofluorine compound  .  It is also related to or classified as N-sulfonylurea  . It is also related to or classified as benzoic acids , 1,3,5-triazines , aromatic ether , tertiary amino compound .


The molecule <smiles>OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1</smiles> <smiles>OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1</smiles> is cyclic 2,3-bisphospho-D-glyceric acid. Its functional parent is D-glyceric acid . It is a conjugate acid of cyclic 2,3-bisphospho-D-glycerate(3-) . It is also related to or classified as bisphosphoglyceric acid .


The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO)C=C2O</smiles> <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(O[C@@H]4OC(C(OC)[C@H]([C@@H]4O)O)CO)C=C2O</smiles> is 5,7,4′-trihydroxyisoflavone-7-O-(4′′-O-methyl)-beta-D-glucopyranoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is Methandriol. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H]</smiles> <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3C[C@@H](CCCCCCCCCCC(=O)N(C)CCCC)[C@@]21[H]</smiles> is A 3-hydroxy steroid that is 17beta-estradiol substituted by a 11-[butyl(methyl)amino]-11-oxoundecyl group at position 7R. It is a steroidal antioestrogen that inhibits the cell proliferation of breast-carcinoma cell lines. It has the role of antineoplastic agent . It has the role of anti-estrogen . It has the role of estrogen receptor antagonist . Its functional parent is 17beta-estradiol . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>[C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)O)(CC[C@]1([C@]5(C)CC[C@@]([C@]5(CC2)C)([C@@H](CCC=C(C)C)C)[H])[H])[H])C3</smiles> <smiles>[C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)O)(CC[C@]1([C@]5(C)CC[C@@]([C@]5(CC2)C)([C@@H](CCC=C(C)C)C)[H])[H])[H])C3</smiles> is A steroid acid that is 4beta,14-dimethyl-5alpha,9beta-9,19-cyclocholest-24-en-3beta-ol in which the 4alpha hydrogen has been replaced by a carboxy group. It is a conjugate acid of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate .    It is also related to or classified as 3beta-sterol  .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as monocarboxylic acid , pentacyclic triterpenoid , phytosterols , steroid acid , cyclopropanes .


The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CC3=CC=C(O)C=C3)C</smiles> <smiles>O=C1N([C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CC3=CC=C(O)C=C3)C</smiles> is Cyclo(Phenylalanyl-N-methyltyrosyl). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)[O-])(CC[C@]1([C@]5(C)CC[C@@]([C@]5(CC2)C)([C@@H](CCC=C(C)C)C)[H])[H])[H])C3</smiles> <smiles>[C@]123[C@@]4([C@]([C@]([C@@H](O)CC4)(C)C(=O)[O-])(CC[C@]1([C@]5(C)CC[C@@]([C@]5(CC2)C)([C@@H](CCC=C(C)C)C)[H])[H])[H])C3</smiles> is A steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. The major species at pH 7.3. It is also related to or classified as steroid acid anion .


The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)C)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1CC=C(C2)C)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> is Pyrenulic acid A. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(CC[C@H](C(C4)=C)O)C)OC1(C)C)=O</smiles> <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C4=C(O)C=C3C([C@]2(CC=C(CC[C@H](C(C4)=C)O)C)OC1(C)C)=O</smiles> is Napyradiomycin 3. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COc1nn(CSP(=S)(OC)OC)c(=O)s1</smiles> <smiles>COc1nn(CSP(=S)(OC)OC)c(=O)s1</smiles> is methidathion. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is 5-methoxy-1,3,4-thiadiazol-2(3H)-one . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .


The molecule <smiles>BrC#CCCCCCCCCC#CC#CCCCC(=O)OC</smiles> <smiles>BrC#CCCCCCCCCC#CC#CCCCC(=O)OC</smiles> is 18-bromooctadeca-5,7,17-triynoic acid methyl ester. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@H](C(=C)[C@@]2([C@H]([C@H]1O)[C@@H]3[C@H](CC(C)=CC3)C=C2C)O)[C@H](CC)C</smiles> <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@H](C(=C)[C@@]2([C@H]([C@H]1O)[C@@H]3[C@H](CC(C)=CC3)C=C2C)O)[C@H](CC)C</smiles> is Pyrenulic acid H. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>Cc1cc(C)cc(C)c1</smiles> <smiles>Cc1cc(C)cc(C)c1</smiles> is A trimethylbenzene carrying methyl substituents at positions 1, 3 and 5. It is also related to or classified as trimethylbenzene  .


The molecule <smiles>[C@]123[C@]([C@]4([C@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(C)CC1)C)(CC[C@@]5([C@@]2(CC[C@@H]([C@]5(C=O)C)O)C3)[H])[H]</smiles> <smiles>[C@]123[C@]([C@]4([C@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(C)CC1)C)(CC[C@@]5([C@@]2(CC[C@@H]([C@]5(C=O)C)O)C3)[H])[H]</smiles> is A 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to the corresponding aldehyde. Its functional parent is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol . It is also related to or classified as 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid  . It is also related to or classified as pentacyclic triterpenoid .


The molecule <smiles>[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)([C@@H](O)[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO</smiles> is A disaccharide comprising a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosonyl unit in (2->4) linkage with D-glycero-alpha-D-talo-oct-2-ulosonic acid; it is found in the core structure of bacterial lipopolysaccharides. It is also related to or classified as disaccharide  .


The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OC[C@H]2O[C@H](O)[C@H](N)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is A linear amino trisaccharide consisting of  N-acetyl-alpha-glucosamine, alpha-glycero-alpha-D-manno-heptose and alpha-glucosamine residues linked (1->2) and (1->6) respectively. It is also related to or classified as amino trisaccharide .


The molecule <smiles>S1C(=N[C@H](C1)[C@H]2SC[C@H]3N2C(=O)[C@H]4N(C)[C@@H]3SC4)C5=C(O)C=CC=C5</smiles> <smiles>S1C(=N[C@H](C1)[C@H]2SC[C@H]3N2C(=O)[C@H]4N(C)[C@@H]3SC4)C5=C(O)C=CC=C5</smiles> is Ulbactin F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H]C(CC(C)CCCC(C)(C)OC)=C([H])C(C)=C([H])C(=O)OC(C)C</smiles> <smiles>[H]C(CC(C)CCCC(C)(C)OC)=C([H])C(C)=C([H])C(=O)OC(C)C</smiles> is isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate. It is also related to or classified as isopropyl ester  . It is also related to or classified as farnesane sesquiterpenoid .


The molecule <smiles>Oc1ccccc1\C=C\C(=O)C([O-])=O</smiles> <smiles>Oc1ccccc1\C=C\C(=O)C([O-])=O</smiles> is conjugate base of (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid. It is also related to or classified as 2-oxo monocarboxylic acid anion  .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@@H]3[C@@H]1CO[C@](C3)(OC)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](O)[C@@H]3[C@@H]1CO[C@](C3)(OC)C)O</smiles> is 5-hydroxy-3-methoxydihydrofusarubin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]23C)[C@@H](C)OC(=O)[C@H]1C</smiles> <smiles>[H][C@@]1(C[C@@H](O)[C@](C)(O)[C@@]2([H])CC[C@@]3(O)C4=CC(=O)[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]23C)[C@@H](C)OC(=O)[C@H]1C</smiles> is cyasterone.    It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as phytoecdysteroid , steroid lactone , 21-hydroxy steroid , 20-hydroxy steroid , 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>[C@]123[C@]([C@]4([C@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(C)CC1)C)(CC[C@@]5([C@@]2(CC[C@@H]([C@]5(CO)C)O)C3)[H])[H]</smiles> <smiles>[C@]123[C@]([C@]4([C@]([C@](CC4)([C@@H](CCC=C(C)C)C)[H])(C)CC1)C)(CC[C@@]5([C@@]2(CC[C@@H]([C@]5(CO)C)O)C3)[H])[H]</smiles> is A pentacyclic triterpenod that is 9beta,19-cyclolanost-24-ene which is substituted by hydroxy groups at the 3beta and 28 positions. It is also related to or classified as 3beta-hydroxy-4alpha-hydroxymethyl-4beta-methylsteroid  . It is also related to or classified as pentacyclic triterpenoid , phytosterols .


The molecule <smiles>ClC(Cl)=CC#CCC[C@@H](C(=O)OC)[C@H](NC(=O)C)CCCC#C/C=C/Cl</smiles> <smiles>ClC(Cl)=CC#CCC[C@@H](C(=O)OC)[C@H](NC(=O)C)CCCC#C/C=C/Cl</smiles> is Taveuniamide E. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O</smiles> <smiles>[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O</smiles> is the open-chain aldehyde form of D-rhamnose. It is also related to or classified as D-rhamnose .


The molecule <smiles>O=C1C2=C(N)C=CC=C2C3C=C(C)CN(C3C1)C</smiles> <smiles>O=C1C2=C(N)C=CC=C2C3C=C(C)CN(C3C1)C</smiles> is (4aS),( 10bS)-7-amino-3,4,4a,5,6,10b-hexahydro-2,4-dimethyl-6-oxobenzo[f]quinoline. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)OC)C)=O)C)[N+]([O-])=O</smiles> <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)OC)C)=O)C)[N+]([O-])=O</smiles> is A member of the class of 4-pyranones that is 2-methoxy-3,5-dimethylpyran-4-one which is substituted at position 6 by a [(3E,5E,7E,9E)-3,5,7,9-tetramethyl-10-(4-nitrophenyl)deca-3,5,7,9-tetraen-1-yl] group. The immediate precursor of the Streptomyces spectabilis metabolite spectinabilin. It has the role of bacterial metabolite .  It is also related to or classified as ketene acetal  . It is also related to or classified as polyketide  . It is also related to or classified as 4-pyranones , C-nitro compound .


The molecule <smiles>COC(C)(C)CCCC(C)C\C=C\C(C)=C\C(=O)OC(C)C</smiles> <smiles>COC(C)(C)CCCC(C)C\C=C\C(C)=C\C(=O)OC(C)C</smiles> is methoprene. It has the role of juvenile hormone mimic . It is also related to or classified as isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate  . It is also related to or classified as isopropyl ester  .


The molecule <smiles>S1[C@@H]([C@](O)([C@@]2(O)[C@H](OC)C(=O)CC[C@@]2(C1)O)C)CC=C(C)C</smiles> <smiles>S1[C@@H]([C@](O)([C@@]2(O)[C@H](OC)C(=O)CC[C@@]2(C1)O)C)CC=C(C)C</smiles> is (3R)-4alpha,4aalpha,8abeta-Trihydroxy-5alpha-methoxy-4-methyl-3alpha-(3-methyl-2-butenyl)hexahydro-1H-2-benzothiopyran-6(5H)-one. It is also related to or classified as organosulfur heterocyclic compound , organic heteromonocyclic ring .


The molecule <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C\2/C[C@@](OC2)(C3=C(C(C(=C(O3)OC)C)=O)C)[H])[N+]([O-])=O</smiles> <smiles>C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C\2/C[C@@](OC2)(C3=C(C(C(=C(O3)OC)C)=O)C)[H])[N+]([O-])=O</smiles> is A polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by Streptomyces spectabilis, it exhibits antiviral and antimalarial activity. It has the role of antiviral agent . It has the role of nematicide . It has the role of antiplasmodial drug . It has the role of bacterial metabolite . Its functional parent is deoxyspectinabilin .  It is also related to or classified as ketene acetal  . It is also related to or classified as polyketide  . It is also related to or classified as 4-pyranones , oxolanes , C-nitro compound .


The molecule <smiles>ClC1=C(O)C(=CC(=C1)O)CO</smiles> <smiles>ClC1=C(O)C(=CC(=C1)O)CO</smiles> is Chlorogentisylalcohol. It is also related to or classified as organohalogen compound  . It is also related to or classified as benzenediols .


The molecule <smiles>C1=CC(=CC=C1/C=C(/C=C(/CCC2=C(C(C(=C(O2)OC)C)=O)C)\C)\C)[N+]([O-])=O</smiles> <smiles>C1=CC(=CC=C1/C=C(/C=C(/CCC2=C(C(C(=C(O2)OC)C)=O)C)\C)\C)[N+]([O-])=O</smiles> is A 4-pyranone that is 2-methoxy-3,5-dimethyl-4H-pyran-4-one which is substituted at position 6 by a 2,4-dimethyl-1-(p-nitrophenyl)hexa-1,3-dien-6-yl group (the E,E isomer). It has the role of bacterial metabolite .  It is also related to or classified as ketene acetal  . It is also related to or classified as polyketide  . It is also related to or classified as 4-pyranones , C-nitro compound , olefinic compound .


The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CC2=CC=CC=C2</smiles> <smiles>O=C(OCCC1=CC=C(O)C=C1)CC2=CC=CC=C2</smiles> is Monaspilosin. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 9,10-dihydroxystearic acid, 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 hydroxy fatty acid anion .


The molecule <smiles>ClC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)O)=CC(=C1)O</smiles> <smiles>ClC1=C(O)C(C=2OC3=C(OC)C(OC)=CC(=C3C(C2OC)=O)O)=CC(=C1)O</smiles> is Chlorflavonin A. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O</smiles> is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp . It is also related to or classified as amino trisaccharide .


The molecule <smiles>O=C(O)/C=C/C=C/C=C/CCNC(=O)[C@H]([C@@H](O)CNC(=O)C/C=C(/C=C/C(O)CCCCCCCCC)\C)C</smiles> <smiles>O=C(O)/C=C/C=C/C=C/CCNC(=O)[C@H]([C@@H](O)CNC(=O)C/C=C(/C=C/C(O)CCCCCCCCC)\C)C</smiles> is Pseudotrienic acid A. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CCCCCCC[C@H]([C@@H](CCCCCCCC)O)O)([O-])=O</smiles> <smiles>C(CCCCCCC[C@H]([C@@H](CCCCCCCC)O)O)([O-])=O</smiles> is A 9,10-dihydroxystearate in which the chiral carbon atoms at positions 9 and 10 have the R-configuration. It is also related to or classified as 9,10-dihydroxystearate  .


The molecule <smiles>OC(=O)C(=O)\C=C\c1ccccc1O</smiles> <smiles>OC(=O)C(=O)\C=C\c1ccccc1O</smiles> is A pyruvic acid derivative having a 2-hydroxybenzylidene group attached at the 3-position and E-stereochemistry. Its functional parent is pyruvic acid . It is a conjugate acid of (3E)-4-(2-hydroxyphenyl)-2-oxobut-3-enoate . It is also related to or classified as 2-oxo monocarboxylic acid  .


The molecule <smiles>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> <smiles>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 an anthocyanin cation that is a cyanidin cation linked to a beta-D-glucosyl moiety at position 3. It has the role of metabolite . Its functional parent is cyanidin cation . It is a conjugate acid of cyanidin 3-O-beta-D-glucoside betaine . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as anthocyanin cation  . It is also related to or classified as monosaccharide derivative .


The molecule <smiles>CC[C@@H](C)C[C@@H](C)/C=C(\\C)/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2(CCC(CC2)O)O)O</smiles> is a pyridine alkaloid that is 1,4-dihydroxypyridin-2(1H)-one substituted by a cis-1,4-dihydroxycyclohexyl group at position 5 and a (2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl moiety at position 3. It is isolated from the mycelium of the entomogenous fungus, Paecilomyces militaris and has been found to induce pronounced neurite sprouting. It has a role as a metabolite. It is a pyridone, an enone, a secondary alcohol, a tertiary alcohol, a dihydroxypyridine, a pyridine alkaloid and an aromatic ketone.


The molecule <smiles>C1=C(O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)[O-])O)O)O)C(=O)[O-]</smiles> is the dianion obtained by removal of a proton from both carboxyic acid groups of 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid. It is a dicarboxylic acid dianion and a carbohydrate acid anion. It is a conjugate base of a 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid.


The molecule <smiles>O(C=1C=C(CCC(=O)CO)C=CC1O)C</smiles> <smiles>O(C=1C=C(CCC(=O)CO)C=CC1O)C</smiles> is 1-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butan-2-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O</smiles> <smiles>COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O</smiles> is A hydroxyisoflavone that is  genistein  in which the hydroxy group at position 7 is replaced by a methoxy group. It has the role of metabolite . It has the role of EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor . It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor . It has the role of anti-inflammatory agent . Its functional parent is genistein . It is a conjugate acid of prunetin-5-olate . It is also related to or classified as 7-methoxyisoflavones  . It is also related to or classified as hydroxyisoflavone .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2C</smiles> is an ergoline alkaloid obtained by selective methylation of the N-6 position of ergoline. It is also related to or classified as ergoline alkaloid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)OP(=S)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=C(C(=O)NC7=O)C)OP(=S)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O)S</smiles> is a phosphorothioate oligonucleotide consisting of five deoxyguanosine, three deoxycytidine, four deoxyadenosine and nine thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence T-G-T-G-G-G-T-T-A-A-G-A-C-T-T-T-T-T-A-C-C. It has a role as an antigen and an antisense oligonucleotide.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)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)O)O)O)O)O)O</smiles> is an amino trisaccharide comprised of two beta-D-galactose residues linked (1->4), with the one at the reducing end being linked (1->4) to an N-acetyl-D-glucosamine residue. It is an amino trisaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CO)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N</smiles> is a synthetic 17-mer oligopeptide derived from the Ara h2 protein comprising N-acetyl-L-alpha-glutamyl, L-arginyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl, L-asparaginyl, L-prolyl, L-tyrosyl, L-seryl, L-prolyl, L-seryl, L-glutaminyl and L-lysinamide residues coupled in sequence.


The molecule <smiles>OCC(=O)C([O-])=O</smiles> <smiles>OCC(=O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of 3-hydroxypyruvic acid. It has the role of human metabolite . Its functional parent is pyruvate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)[O-]</smiles> is an anionic phospholipid that is the conjugate base of 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine, obtained by deprotonation of the free carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an anionic phospholipid. It is a conjugate base of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCC</smiles> is A carboxamide consisting of a 1-hydroxydodecan-2-yl moiety linked via nitrogen to tetracosanamide. A ceramide mimetic, it is composed of a saturated C12-sphingosine mimetic and lignoceric acid (C24:0). It has the role of ceramide mimetic . It has the role of epitope . It is also related to or classified as carboxamide  .


The molecule <smiles>CC(CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O)O</smiles> is a dihydroxyanthraquinone that is chrysazin which is substituted by a 3-hydroxybutanoyl group at position 2 and by a 2-methoxy-2-oxoethyl at position 3. It is a dihydroxyanthraquinone, a polyketide, a polyphenol, a methyl ester and a beta-hydroxy ketone.


The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)OCC(CO)O)O)O)O)O</smiles> is a D-galactosylglycerol that is glycerol in which one of the primary hydroxy groups has been converted into the corresponding beta-D-galactofuranosyl derivative. It derives from a beta-D-galactofuranose and a glycerol.


The molecule <smiles>CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)O)O</smiles> is a carbotricyclic compound that is funalenone in which the methoxy group at position 2 has been demethylated to the corresponding hydroxy derivative. It is a carbotricyclic compound, a member of phenols and an enone. It is a conjugate acid of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one(1-). It derives from a hydride of a phenalene.


The molecule <smiles>O=C1OC=2C=3C(C(O)=C4C2[C@@]5(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O[C@H]8O[C@@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@H](C9)O)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%10C%11=C(C=CC=C%11)N=C%10</smiles> <smiles>O=C1OC=2C=3C(C(O)=C4C2[C@@]5(O[C@@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H](C7)O[C@H]8O[C@@H]([C@H](O[C@H]9O[C@H]([C@H](O)[C@H](C9)O)C)CC8)C)C)CC6)C)C(=O)C[C@@](O)(C)C[C@@]5(O)C=C4)=C(O)C=CC3C1=C%10C%11=C(C=CC=C%11)N=C%10</smiles> is Langkocycline B1. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)[C@@H]1C(=O)O</smiles> is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has R configuration. Unlike the S-enantiomer, it does not exhibit COX1 and COX2 inhibition, but does exhibit analgesic activity. Racemic ketorolac, known simply as ketorolac, is used (mainly as a tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic. It is an enantiomer of a (S)-ketorolac.


The molecule <smiles>CC(C)CCCC(C)CCC(=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</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4,8-dimethylnonanoic acid. It is a medium-chain fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a 4,8-dimethylnonanoic acid. It is a conjugate acid of a 4,8-dimethylnonanoyl-CoA(4-).


The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)OCCN3CCOCC3)O</smiles> is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It derives from a mycophenolic acid and a 2-(morpholin-4-yl)ethanol.


The molecule <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> <smiles>[H][C@]1(C[C@@H]2CC[N@]1C[C@]2(O)C=C)[C@H](O)c1ccnc2ccc(OC)cc12</smiles> is 3-hydroxyquinine. Its functional parent is quinine(1+) . Its functional parent is quinine . It is also related to or classified as cinchona alkaloid .


The molecule <smiles>C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F</smiles> is a member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has a role as an antineoplastic agent, an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor and an apoptosis inducer. It is a N-acylpiperazine, a member of cyclopropanes, a member of monofluorobenzenes and a member of phthalazines.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=C(C=CC(=C2)C(F)(F)F)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 2,5-bis(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and arachidonoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an arachidonic acid.


The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of 12-methyltetradecanoic acide with one of the primary alcoholic hydroxy groups of glycerophosphoglycerol. An antibiotic obtained from Bacillus subtilis 168, it has particular activity against certain fungi. The stereochemistries of the hydroxy groups at positions C-2 and C-2' and the methyl group at position C-12 have not been determined. It has a role as an antimicrobial agent, an antibacterial agent, an antifungal agent and a metabolite. It is a monoacylglycerol phosphate, a carboxylic ester and a member of glycerophosphoglycerols. It derives from a 12-methyltetradecanoic acid.


The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O</smiles> <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O</smiles> is A five amino acid oligopeptide fragment of the human and bovine milk protein, beta-casein. It acts as an inducer of macrophage chemotaxis. It has the role of mammalian metabolite . It has the role of human metabolite . It is a conjugate acid of beta-casochemotide-1(1-) . It is also related to or classified as oligopeptide  .


The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)O</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 3 and 5 by hydroxy and methyl groups respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 3-hydroxy-5-methyl-1-naphthoate.


The molecule <smiles>OC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>OC(=O)\C=C\c1ccc(O)cc1</smiles> is the trans-isomer of 4-coumaric acid. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of food component . It is a conjugate acid of trans-4-coumarate . It is also related to or classified as 4-coumaric acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as tetracosanoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-tetracosanoylsphingosine.


The molecule <smiles>CC(=CCC1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O)C</smiles> is a hydroxyisoflavone that is isoflavanone substituted by hydroxy groups at positions 5, 7, 2' and 4' and a prenyl group at position 5. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite.


The molecule <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O</smiles> is a steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has a role as a synthetic oral contraceptive, a progesterone receptor agonist and a progestin. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a steroid hormone and an aliphatic nitrile. It derives from a hydride of an estrane.


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N</smiles> is a tetrapeptide composed of L-arginine, two L-phenylalanine units and L-cysteine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-phenylalanine and a L-cysteine.


The molecule <smiles>CC(C)[C@@]12CC[C@@](O1)([C@H](C2)O)C</smiles> is a cineole in which the 1,4-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It has a role as a human xenobiotic metabolite and a rat metabolite.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Clc1cccc(OCC2COB(O2)c2ccccc2)c1</smiles> <smiles>Clc1cccc(OCC2COB(O2)c2ccccc2)c1</smiles> is benzeneboronic acid cyclic [(m-chlorophenoxy)methyl]ethylene ester. It is also related to or classified as aromatic ether , 1,3,2-dioxaborolane , monochlorobenzenes .


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (11Z)-eicosenoyl respectively. It derives from an octadecanoic acid and an (11Z)-icos-11-enoic acid.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)[O-])([O-])=O)O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@H](N3C=4N=C(NC(C4N=C3)=O)N)O2)O)O)[O-])([O-])=O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC</smiles> is a hydroxycoumarin that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.


The molecule <smiles>C1=CC(=O)C(=CC1=O)O</smiles> is the simplest member of the class of 2-hydroxy-1,4-benzoquinones, that is 1,4-benzoquinone in which a single hydrogen is replaced by a hydroxy group. It has a role as a mouse metabolite. It is a conjugate acid of a 3,6-dioxocyclohexa-1,4-dien-1-olate.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)SP(=O)(N1CCSC1=O)OCC</smiles> is a phosphonic ester, an organic phosphonate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.


The molecule <smiles>CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> <smiles>CC1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> is 6-methylprednisolone. Its functional parent is prednisolone . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-fluoro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]([C@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It derives from a xylitol. It is a conjugate base of a xylitol 5-phosphate.


The molecule <smiles>[H][C@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C</smiles> <smiles>[H][C@]12CCC(=C)[C@@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@]1(C)CCCC2(C)C</smiles> is 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is a conjugate acid of 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate(3-) . It is also related to or classified as copalyl diphosphate  .


The molecule <smiles>C1=CC2=C(C=C1NC(=O)CCCCCN)C(=O)C(=O)N2</smiles> is isatin bearing a 6-aminohexanamido group at C-5. It is an indoledione and a monocarboxylic acid amide. It derives from an isatin.


The molecule <smiles>CNC1=CC=CC=C1</smiles> is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It derives from an aniline.


The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>C(CCCCCO)CCCC[C@H](CC(=O)O)O</smiles> is a dihydroxy monocarboxylic acid that is 13-hydroxytridecanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 13-hydroxytridecanoic acid.


The molecule <smiles>CC(=C)CCOP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC(=C)CCOP(O)(=O)OP(O)(O)=O</smiles> is A prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has the role of antioxidant . It has the role of epitope . It has the role of antigen . It has the role of phosphoantigen . It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of isopentenyl diphosphate(3-) . It is also related to or classified as prenol phosphate .


The molecule <smiles>COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)O</smiles> is a berberine alkaloid with formula C19H18NO4 that is isolated from several species of Stephania. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a berberine alkaloid, an organic heterotetracyclic compound and an organic cation.


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. It derives from a L-proline and a L-methionine.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CC=4C5=C(C=CC=C5)NC4</smiles> <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CC=4C5=C(C=CC=C5)NC4</smiles> is Fellutanine B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O</smiles> is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. It derives from an isoflavone.


The molecule <smiles>CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H](O5)O[C@H]6[C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H](O8)O)O)O)O)O)CO)O)O)O)CO)O)O)CO)O)O)CO)O)O</smiles> is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)OC(CO)CO)O</smiles> is a 2-monoglyceride resulting from the condensation of the carboxy group of prostaglandin D2 with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite. It is a 2-monoglyceride, an alicyclic ketone, a prostaglandins D and a secondary allylic alcohol. It derives from a prostaglandin D2.


The molecule <smiles>[O-]C(=O)C(=O)Cc1ccccc1</smiles> <smiles>[O-]C(=O)C(=O)Cc1ccccc1</smiles> is A 2-oxo monocarboxylic acid anion resulting from deprotonation of the carboxy group of keto-phenylpyruvic acid. It has the role of chromogenic compound . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is pyruvate .  It is also related to or classified as 2-oxo monocarboxylic acid anion  . It is also related to or classified as phenylpyruvate .


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. Its functional parent is beta-D-glucose . Its functional parent is (+)-abscisic acid . It is also related to or classified as (+)-abscisic acid D-glucopyranosyl ester  .


The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O</smiles> is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.


The molecule <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/C[N+](C)(C)C)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid. It derives from a coenzyme A and an (E)-4-(trimethylammonio)but-2-enoic acid. It is a conjugate acid of an (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-).


The molecule <smiles>CCOP(=S)(OCC)SCSC(C)(C)C</smiles> is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.


The molecule <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O</smiles> <smiles>NC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@H]1O</smiles> is A derivative of streptidine having a phosphate group at the 6-position. Its functional parent is streptidine . It is also related to or classified as scyllo-inositol phosphate .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C</smiles> is a phenolate anion that is the conjugate base of xanthohumol, 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 desmethylxanthohumol.


The molecule <smiles>CCCCCCCCCCCCCCCCC(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</smiles> 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 2-methyloctadecanoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.


The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage] and two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide units [linked (1->3) and (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino nonasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CO[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)O)O</smiles> is a disaccharide derivative comprising methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 3-position. It is a methyl glycoside and a disaccharide derivative. It derives from an alpha-D-galactose.


The molecule <smiles>C1=C(NC=N1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has a role as a mouse metabolite. It is a monocarboxylic acid and a member of imidazoles. It derives from an acetic acid. It is a conjugate acid of an imidazol-4-ylacetate. It is a tautomer of an imidazol-5-ylacetic acid and a 2H-imidazol-4-ylacetic acid.


The molecule <smiles>COc1c2ccoc2nc2ccccc12</smiles> <smiles>COc1c2ccoc2nc2ccccc12</smiles> is Dictamnine. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , oxacycle , alkaloid antibiotic .


The molecule <smiles>CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> <smiles>CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> is 2-[(3R,6aR,8R,10aR)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=C(C=C4)N)I)O)O</smiles> is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-iodo-4-aminobenzyl group. It is a member of adenosines, an organoiodine compound and a monocarboxylic acid amide. It derives from an adenosine.


The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding carboxylic acid. It has a role as a human xenobiotic metabolite. It is a 3beta-sterol, a 7-oxo steroid, a cholestanoid, an oxysterol, a steroid acid, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a (25R)-3beta-hydroxycholest-5-en-7-one-26-oate.


The molecule <smiles>CC(C)(CO)C(=O)C(=O)O</smiles> is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. It is an oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a pantoic acid. It is a conjugate acid of a 2-dehydropantoate.


The molecule <smiles>OC(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>OC(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is A 12 amino acid oligopeptide fragment of apelin-13 lacking the terminal L-phenylalanine residue. It has the role of biomarker . It has the role of neuroprotective agent . It has the role of human metabolite . It has the role of human blood serum metabolite . It is also related to or classified as oligopeptide  .


The molecule <smiles>[H]C(=C([H])C(=O)CC(O)=O)C(O)=O</smiles> <smiles>[H]C(=C([H])C(=O)CC(O)=O)C(O)=O</smiles> is 4-oxohex-2-enedioic acid. Its functional parent is 2-hexenedioic acid . It is a conjugate acid of 4-oxohex-2-enedioate . It is also related to or classified as oxo dicarboxylic acid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is a benzopteridine that is riboflavin in which the methyl group at position 8 is substituted by a dimethylamino group. It has a role as an antimicrobial agent and a bacterial metabolite. It derives from a riboflavin. It is a conjugate acid of a roseoflavin(1-).


The molecule <smiles>N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is A C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid. Its functional parent is L-aspartate(2-) . It is also related to or classified as C4-dicarboxylate  .


The molecule <smiles>[O-]C(CCCCCCCCCCC(CCCCCCO)O)=O</smiles> <smiles>[O-]C(CCCCCCCCCCC(CCCCCCO)O)=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 12,18-dihydroxyoctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/CCCCCCC(=O)O)OO</smiles> is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with R-configuration at C-10. It is a conjugate acid of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoate. It is an enantiomer of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid.


The molecule <smiles>C1=CC=C2C(=C1)C3=CC=CC=C3S2(=O)=O</smiles> is a sulfone resulting from the oxidation of the sulfur atom of dibenzothiophene. It is a member of dibenzothiophenes and a sulfone. It derives from a dibenzothiophene.


The molecule <smiles>[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1</smiles> <smiles>[Na+].[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1</smiles> is the sodium salt of fosinopril. It is used for the treatment of hypertension and heart failure. A pro-drug, its phosphinate ester group is hydrolysed in vivo to give the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor . It has the role of antihypertensive agent . It has the role of prodrug . It is also related to or classified as organic sodium salt .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid.


The molecule <smiles>OC(=O)CC(=O)\C=C/C(O)=O</smiles> <smiles>OC(=O)CC(=O)\C=C/C(O)=O</smiles> is A 4-oxohex-2-enedioic acid with a Z-configuration. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of maleylacetate . It is also related to or classified as 4-oxohex-2-enedioic acid  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O</smiles> <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)ccc1O</smiles> is A feruloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-feruloic acid. Its functional parent is coenzyme A . It is a conjugate acid of trans-feruloyl-CoA(4-) . It is also related to or classified as feruloyl-CoA  .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CN)O</smiles> is a dipeptide composed of glycine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-tyrosine.


The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a polyunsaturated oxo fatty acid anion that is the conjugate base of 15-oxo-ETE. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of a 15-oxo-ETE.


The molecule <smiles>[H+].[Cl-].CN\C(NCCSCc1nc[nH]c1C)=N\C#N</smiles> <smiles>[H+].[Cl-].CN\C(NCCSCc1nc[nH]c1C)=N\C#N</smiles> is cimetidine hydrochloride. It has the role of anti-ulcer drug . It is also related to or classified as hydrochloride .


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)C</smiles> <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)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-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>CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N</smiles> is a member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N2, 5 and 6 by (5-cyanopyridin-2-yl)ethyl, 4-methylimidazol-2-yl and 2,4-dichlorophenyl groups respectively. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of imidazoles, a dichlorobenzene, an aminopyrimidine, an aminopyridine, a cyanopyridine, a secondary amino compound and a diamine.


The molecule <smiles>[O-]C(=O)CC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(=O)C([O-])=O</smiles> is A C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is succinate(2-) .  It is also related to or classified as C4-dicarboxylate  . It is also related to or classified as oxo dicarboxylic acid dianion .


The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)[O-])OO</smiles> is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine; major species at pH 7.3. It is a conjugate base of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine.


The molecule <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/C4=CC(=C(C(=C4)OC)O)OC)O</smiles> is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a sinapoyl-CoA.


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCCC(O)=O</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxypimelic acid. It has the role of mouse metabolite . Its functional parent is pimeloyl-CoA . It is a conjugate acid of 3-hydroxypimeloyl-CoA(5-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>C([C@H]([C@H](C(=O)CC(=O)O)O)O)O</smiles> is the 3-dehydro-2-deoxy derivative of D-gluconic acid. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 3-dehydro-2-deoxy-D-gluconate.