The molecule <smiles>CCCCCC\C=C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,11E)-octadecatrienoic acid. It is a conjugate acid of (6Z,9Z,11E)-octadecatrienoyl-CoA(4-) . It is also related to or classified as octadecatrienoyl-CoA  .


The molecule <smiles>CCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> <smiles>CCCCCCCCCCCC[C@@H](O)C(O)=O</smiles> is A 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of (2R)-2-hydroxytetradecanoate . It is also related to or classified as 2-hydroxymyristic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A palmitate ester obtained by condensation of the carboxy group of palmitic acid with the phenolic hydroxy group of p-nitrophenol. Its functional parent is 4-nitrophenol . It is also related to or classified as hexadecanoate ester  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCCCCC\C=C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,11E)-octadecatrienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecatrienoyl-CoA(4-)  .


The molecule <smiles>CCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A cis-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-3-octenoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as cis-3-enoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has the role of antimicrobial agent . It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenols  .     It is also related to or classified as ortho ester  . It is also related to or classified as benzoate ester , oxaspiro compound , cyclic acetal , oligosaccharide derivative .


The molecule <smiles>COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has the role of bacterial metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as dichlorobenzene  . It is also related to or classified as phenols  .     It is also related to or classified as ortho ester  . It is also related to or classified as benzoate ester , oxaspiro compound , cyclic acetal , oligosaccharide derivative .


The molecule <smiles>CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-)  .


The molecule <smiles>CCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis-3-octenoic acid. It is a conjugate acid of cis-3-octenoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11E,13Z)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-)  .


The molecule <smiles>CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E,13Z)-octadecadienoic acid. It is a conjugate acid of (11E,13Z)-octadecadienoyl-CoA(4-) . It is also related to or classified as octadecadienoyl-CoA  .


The molecule <smiles>CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of (6Z,11E)-octadecadienoyl-CoA(4-) . It is also related to or classified as octadecadienoyl-CoA  .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(C)=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)NC(C)=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O</smiles> is A branched amino heptasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to an N-acetyl-beta-D-glucosamine residue via a (1->4)-linkage. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino heptasaccharide .


The molecule <smiles>CC=C(C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1</smiles> <smiles>CC=C(C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1</smiles> is A carboxylic ester that is the 2-(p-hydroxyphenyl)ethyl ester of (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid. Oleocanthal is found in olive oil but it is not clear whether the natural product is a mixture of E/Z isomers or a single isomer as the two isomers readily interconvert in solution; most pharmacological studies will have been performed using a mixture. It has the role of antioxidant . It has the role of non-steroidal anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of nutraceutical . It has the role of neuroprotective agent . It has the role of Hsp90 inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is 2-(4-hydroxyphenyl)ethanol . It is also related to or classified as carboxylic ester  . It is also related to or classified as phenols  .  It is also related to or classified as enal  . It is also related to or classified as dialdehyde .


The molecule <smiles>CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an  octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11E)-octadecadienoic acid. It is a conjugate acid of (5Z,11E)-octadecadienoyl-CoA(4-) . It is also related to or classified as octadecadienoyl-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)CCc1ccccc1</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)CCc1ccccc1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


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)CCc1ccccc1</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)CCc1ccccc1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-phenylpropanoic acid. Its functional parent is 3-phenylpropionic acid . It is a conjugate acid of 3-phenylpropanoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (6Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-)  .


The molecule <smiles>CCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A trans-3-enoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (3E)-nonenoyl-CoA major species at pH 7.3. It is also related to or classified as trans-3-enoyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has the role of human metabolite . Its functional parent is oleic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine  .


The molecule <smiles>CCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3E)-nonenoic acid. It is a conjugate acid of (3E)-nonenoyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA , medium-chain fatty acyl-CoA .


The molecule <smiles>[Na+].[Na+].[H][N+](C1=CC=C(C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1)C1=CC(C)=C(N)C(=C1)S([O-])(=O)=O</smiles> <smiles>[Na+].[Na+].[H][N+](C1=CC=C(C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1=CC=C(NC2=CC=C(C=C2)S([O-])(=O)=O)C=C1)C1=CC(C)=C(N)C(=C1)S([O-])(=O)=O</smiles> is an organic sodium salt resulting from the formal condensation of NSC 56820 with 2 mol eq. of sodium hydroxide. It is used as a histological stain for collagen and in Mallory's method for connective tissue. It has the role of histological dye . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)OP(O)(=O)OCCCN)[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@H](O)CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)OP(O)(=O)OCCCN)[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@H](O)CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@]8(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C(O)=O)[C@H]1OP(O)(O)=O</smiles> is A lipid A derivative in which an alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->3)-L-alpha-D-Hep-(1->3)-[beta-D-Glc-(1->4)]-L-alpha-D-Hep6PEtn branched decasaccharide is linked (1->5) to a lipid A component containing four C14 and two C16 fatty acyl chains. Reported as a  proposed lipooligosaccharide outer core structure of Campylobacter jejuni strains (CO016 and GC105) isolated from patients with Guillain-Barre syndrome (GBS) who had anti-GM1b antibodies, but neither anti-GM1 nor anti-GD1a antibodies (PMID:25867522). It is also related to or classified as lipid As .


The molecule <smiles>C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3ccccc3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O</smiles> <smiles>C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3ccccc3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O</smiles> is A heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus. It has the role of bacterial metabolite . It is also related to or classified as heterodetic cyclic peptide , azamacrocycle .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has the role of human metabolite . Its functional parent is oleic acid . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O</smiles> is A forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has the role of hypoglycemic agent . It has the role of neuroprotective agent . It has the role of glucagon-like peptide-1 receptor agonist .  It is also related to or classified as polypeptide  . It is also related to or classified as peptidyl amide .


The molecule <smiles>CC1C2CC(CN2C1=O)SCCN</smiles> <smiles>CC1C2CC(CN2C1=O)SCCN</smiles> is A member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at positions 3 and 6 by (2-aminoethyl)thio and methyl groups respectively.  It is also related to or classified as beta-lactam  . It is also related to or classified as aliphatic sulfide , azabicycloalkane , primary amino compound .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having N-acetylgalactosamine-5,6-ene as the amino sugar component. It has the role of bacterial metabolite . It is a conjugate acid of UDP-N-acetylgalactosamine-5,6-ene(2-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O</smiles> is A UDP-amino sugar that is an intermediate in the biosynthesis of the tunicamycins. It has the role of bacterial metabolite . It is a conjugate acid of UDP-N-acetyltunicamine-uracil(2-) . It is also related to or classified as uridines , UDP-amino sugar .


The molecule <smiles>C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3cccc(C)c3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O</smiles> <smiles>C\C=C1/NC(=O)[C@@H](NC(=O)c2csc(n2)-c2ccc(nc2-c2csc(n2)[C@H](CSC(=O)c2[nH]c3cccc(C)c3c2C)NC(=O)c2csc(n2)[C@H](CCC(O)=O)NC(=O)c2cnc1s2)-c1nc(cs1)C(=O)NC(=C)C(=O)NC(=C)C(O)=O)[C@@H](C)O</smiles> is A heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus. It has the role of bacterial metabolite . It is also related to or classified as heterodetic cyclic peptide , ring assembly , azamacrocycle .


The molecule <smiles>NCCSC1CC2CC(=O)N2C1</smiles> <smiles>NCCSC1CC2CC(=O)N2C1</smiles> is A member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-aminoethyl)thio group.  It is also related to or classified as beta-lactam  . It is also related to or classified as aliphatic sulfide , azabicycloalkane , primary amino compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetylgalactosamine-5,6-ene. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-N-acetyltunicamine-uracil. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]1CO</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@H]1CO</smiles> is A nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted into the corresponding dihydrogen phosphate. Its functional parent is oxetanocin A . It is a conjugate acid of oxetanocin A 4-phosphate(2-) . It is also related to or classified as nucleoside phosphate .


The molecule <smiles>O=C1CC(=O)c2ccccc2N1</smiles> <smiles>O=C1CC(=O)c2ccccc2N1</smiles> is A member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. Its functional parent is 1,2,3,4-tetrahydroquinoline .    It is also related to or classified as delta-lactam  . It is also related to or classified as quinolone , cyclic ketone , aromatic ketone .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-N,N-dimethylethanolamine zwitterion  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H]1CO</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H]1CO</smiles> is an organophosphate oxoanion resulting from the removal of both of the protons from the dihydrogen phosphate group of oxetanocin A 4-(dihydrogen phosphate). It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1C=CC(C=C1)=[NH+]c1ccc(cc1)S([O-])(=O)=O)c1ccc(Nc2ccc(cc2)S([O-])(=O)=O)cc1</smiles> <smiles>Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1C=CC(C=C1)=[NH+]c1ccc(cc1)S([O-])(=O)=O)c1ccc(Nc2ccc(cc2)S([O-])(=O)=O)cc1</smiles> is an arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is also related to or classified as arenesulfonate oxoanion .


The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A oxysterol that is cholesterol in which the hydrogen at the 4beta position has been replaced by a hydroxy group. A metabolite of cholesterol formed by the drug-metabolizing enzyme cytochrome P450 3A4, it is one of the major oxysterols in the human circulation. It has the role of human metabolite . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as diol  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as oxysterol .


The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an oxysterol that is cholesterol carrying two additional hydroxy groups at the 4beta and 7alpha positions. It has the role of human xenobiotic metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as triol , oxysterol , 4-hydroxy steroid .


The molecule <smiles>Nc1c(Cl)cccc1-c1cc[nH]c1</smiles> <smiles>Nc1c(Cl)cccc1-c1cc[nH]c1</smiles> is A member of the class of pyrroles carrying a 2-amino-3-chlorophenyl substituent at position 3. It has the role of bacterial metabolite . It is also related to or classified as pyrroles , indole alkaloid , substituted aniline , monochlorobenzenes .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](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]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide chain of N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked (1->3), (1->4) and (1->3) respectively, with an alpha-L-fucose residue linked (1->2) to the galactose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>Nc1c(Cl)cccc1-c1c[nH]cc1Cl</smiles> <smiles>Nc1c(Cl)cccc1-c1c[nH]cc1Cl</smiles> is A member of the class of pyrroles carrying chloro and 2-amino-3-chlorophenyl substituents at positions 3 and 4 respectively. It has the role of androgen antagonist . It has the role of bacterial metabolite . It is also related to or classified as pyrroles , indole alkaloid , substituted aniline , monochlorobenzenes .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)[C@@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)[C@@H]1NC(C)=O</smiles> is A linear amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->3), (1->4) and (1->4). It is also related to or classified as galactosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C</smiles> <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C</smiles> is A 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 7. It has the role of mammalian metabolite . Its functional parent is 5alpha-androstane .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as triol .


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)O[C@H](CO)[C@@H](O)[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)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[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](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide (dodecasaccharide) comprising two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units linked (1->2) and (1->6) to the alpha-D-mannosyl residue of an alpha-D-mannosyl-(1->6)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine branched pentasaccharide, to the beta-D-mannosyl residue of which is also linked (1->3) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide unit. It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C</smiles> <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C</smiles> is A 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is also related to or classified as 17-oxo steroid  . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O</smiles> is A 3beta sterol that is 5alpha-androstane which is substituted by beta-hydroxy groups at positions 3 and 17 and by an alpha-hydroxy group at position 6. It has the role of mammalian metabolite . Its functional parent is 5alpha-androstane .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as triol , 6alpha-hydroxy steroid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C</smiles> <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C</smiles> is A 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as triol .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide comprising a linear pentasaccharide chain of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and D-glucose residues linked sequentially (2->6), (1->4), (1->6) and (1->4), to the galactose residue nearer to the reducing end is also linked (1->3) a branched alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit. It is also related to or classified as glucosamine oligosaccharide , amino nonasaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[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](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising alpha-L-fucose, beta-D-galactose, N-acetyl-beta-D-glucose and N-acetyl-alpha-glucose residues linked sequentially (1->2), (1->4) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> <smiles>CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. Its functional parent is 4-nitrophenol .  It is also related to or classified as butyrate ester  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](COS(O)(=O)=O)[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]1C(O)O[C@H](COS(O)(=O)=O)[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 comprising N-acetyl-beta-D-galactosamine and N-acetyl-6-O-sulfo-D-glucosamine residues linked (1->4). It is also related to or classified as amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide , oligosaccharide sulfate .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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]3[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)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](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino trisaccharide comprising alpha-L-fucose, 6-O-sulfo-beta-D-galactose and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (1->2) and (1->3). It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-docosenoic acid. The product of dehydrogenation of behenoyl-CoA.  It is also related to or classified as alk-2-enoyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA .


The molecule <smiles>Oc1c(CC=C)ccc2C(=O)c3ccccc3C(=O)c12</smiles> <smiles>Oc1c(CC=C)ccc2C(=O)c3ccccc3C(=O)c12</smiles> is A monohydroxyanthraquinone that is 9,10-anthraquinone in which the hydrogens at positions 1 and 2 are replaced by a hydroxy and an allyl group, respectively. It has the role of EC 1.4.1.3 {glutamate dehydrogenase [NAD(P)(+)]} inhibitor . It is also related to or classified as monohydroxyanthraquinone .


The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of 26-(beta-D-glucopyranosyloxy)-3beta,22-dihydroxyfurost-5-ene via a glycosidic linkage. Found in several plant species including yams, asparagus and funugreek. It has the role of metabolite . Its functional parent is diosgenin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , cyclic hemiketal , steroid saponin , trisaccharide derivative .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->6) and (1->4). It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](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]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)[C@@H]4O)[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is also related to or classified as galactosamine oligosaccharide , amino heptasaccharide .


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]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[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]3O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]3O)C(O)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is an amino pentasacchride comprising a chain of 3-O-sulfo-beta-D-glucuronic acid, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->4), (1->3) and (1->4). It is also related to or classified as glucosamine oligosaccharide , oligosaccharide sulfate , amino pentasaccharide .


The molecule <smiles>CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. Its functional parent is progesterone . It is also related to or classified as 3beta-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A glyopeptide that is vancomycin in which the terminal vancosamine of the disaccharide moiety is replaced by 4-epi-vancosamine. It is also related to or classified as glycopeptide  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>Cc1ncc(CNC=O)c(N)n1</smiles> <smiles>Cc1ncc(CNC=O)c(N)n1</smiles> is A member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as formamides , aminopyrimidine .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino hexasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3), (1->4), (1->3) and (1->4). It is also related to or classified as glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide (tetradecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units. It is also related to or classified as amino oligosaccharide .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising a linear tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the reducing-end N-acetyl-beta-D-glucosamine residue is also linked (1->3) an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl disaccharide unit. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A C21-steroid in which a pregnane skeleton carries a beta-hydroxy group at position 3, an alpha-hydroxy group at position 20 and a double bond between positions 4 and 5. Its functional parent is progesterone . It is also related to or classified as 3beta-hydroxy steroid  .  It is also related to or classified as C21-steroid  . It is also related to or classified as 20-hydroxy steroid .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an amino disaccharide consisting of  N-acetyl-beta-D-glucosamine with an N-acetyl-beta-D-galactosaminyl residue atached at the 3-position. It is also related to or classified as amino disaccharide , galactosamine oligosaccharide , glucosamine oligosaccharide .


The molecule <smiles>Cc1[nH]c2ccccc2c1C[C@H](N)C(O)=O</smiles> <smiles>Cc1[nH]c2ccccc2c1C[C@H](N)C(O)=O</smiles> is an L-tryptophan derivative in which the hydrogen at position 2 on the indole ring is replaced by a methyl group. It has the role of bacterial metabolite . It is also related to or classified as L-tryptophan derivative .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC(O)=O</smiles> is an octadecatetraenoic acid having four double bonds located at positions 5, 9, 12 and 15 (the all-cis-isomer). It has the role of plant metabolite . It has the role of algal metabolite . It is also related to or classified as octadecatetraenoic acid .


The molecule <smiles>COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)ccc2C1=O</smiles> <smiles>COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)ccc2C1=O</smiles> is A 2,7-dihydroxy-4'-methoxyisoflavanone in which positions 2 and 3 have R- and S-configuration respectively. It is also related to or classified as 2,7-dihydroxy-4'-methoxyisoflavanone  .


The molecule <smiles>CCCCC\C=C/C\C=C/CC\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC\C=C/CCCC(O)=O</smiles> is an octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the all-cis-isomer). It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as octadecatrienoic 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)CCCCCCC\C=C/C\C=C/CC=C</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)CCCCCCC\C=C/C\C=C/CC=C</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-hexadeca-9,12,15-trienoic acid. It is a conjugate acid of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCC\C=C/CCC(O)=O</smiles> <smiles>CCCCCCCCCCC\C=C/CCC(O)=O</smiles> is A hexadecenoic acid with a cis-double bond at position C-4. It is also related to or classified as hexadecenoic 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)CCCCCCC\C=C/C\C=C/CC=C</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)CCCCCCC\C=C/C\C=C/CC=C</smiles> is A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z)-hexadeca-9,12,15-trienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C([O-])=O</smiles> <smiles>Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methyl-L-tryptophan; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as amino-acid zwitterion .


The molecule <smiles>CCCCC\C=C\C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C\C\C=C/CCCCCCCC(O)=O</smiles> is an octadecadienoic acid having two double bonds located at positions 9 and 12 (the 9Z,12E-geoisomer). It is also related to or classified as octadecadienoic acid .


The molecule <smiles>CCC\C=C\C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCC\C=C\C\C=C/CCCCCCCC(O)=O</smiles> is A hexadecadienoic acid having two double bonds located at positions 9 and 12 (the 9Z,12E-geoisomer). It is also related to or classified as hexadecadienoic acid .


The molecule <smiles>C\C=C\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14E)-hexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as hexadecenoyl-CoA(4-)  .


The molecule <smiles>C\C=C\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14E)-hexadecenoic acid. It is a conjugate acid of (14E)-hexadecenoyl-CoA(4-) . It is also related to or classified as hexadecenoyl-CoA .


The molecule <smiles>C\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A hexadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (14Z)-hexadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as hexadecenoyl-CoA(4-)  .


The molecule <smiles>C\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>C\C=C/CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z)-hexadecenoic acid. It is a conjugate acid of (14Z)-hexadecenoyl-CoA(4-) . It is also related to or classified as hexadecenoyl-CoA .


The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)\C=C\C#N</smiles> <smiles>Cc1ccc(cc1)S(=O)(=O)\C=C\C#N</smiles> is A nitrile that is acrylonitrile in which the hydrogen located beta,trans to the cyano group is replaced by a tosyl group. It is an inhibitor of cytokine-induced IkappaB-alpha phosphorylation in cells. It has the role of non-steroidal anti-inflammatory drug . It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of platelet aggregation inhibitor . It has the role of apoptosis inducer . It has the role of EC 2.7.11.10 (IkappaB kinase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as sulfone  .


The molecule <smiles>CCCCCCCCCCCCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCC=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2-methylpentadecenoyl-CoA in which the double bond is located at position 2 (geochemistry not specified). It is also related to or classified as alk-2-enoyl-CoA  . It is also related to or classified as 2-methylpentadecenoyl-CoA , monounsaturated fatty acyl-CoA .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the N-acetyl-D-glucosamine residue at the reducing end is beta. It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S in which the anomeric configuration of the 6-O-sulfo-N-acetyl-D-glucosamine residue at the reducing end is beta. It is also related to or classified as beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc6S  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[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](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc in which the anomeric configuration of the N-acetyl-D-glucosamine residue at the reducing end is beta. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-GlcpNAc  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=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](COS(O)(=O)=O)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S in which the anomeric configuration of the 6-O-sulfo-D-glucose residue at the reducing end is beta. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp6S-(1->4)-D-Glcp6S  .


The molecule <smiles>CC1(Br)C(Sc2ccccc2[N+]([O-])=O)=Nc2ccccc12</smiles> <smiles>CC1(Br)C(Sc2ccccc2[N+]([O-])=O)=Nc2ccccc12</smiles> is A bromoindole that is 3H-indole in which the hydrogen at position 2 has been replaced by an (o-nitrophenyl)sulfanyl group and in which the hydrogens at position 3 have been replaced by a bromine and a methyl group. It is used particularly for the selective cleavage of tryptophanyl peptide bonds (cleavage occurs at peptide bonds after amino acids with available C(gamma)=C(delta) double bonds such as tryptophan, tyrosine, and histidine). It has the role of reagent . It is also related to or classified as aryl sulfide , C-nitro compound , bromoindole .


The molecule <smiles>COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> <smiles>COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> is A member of the class of benzazepines that is 7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one in which the amide hydrogen is replaced by a [{[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl}(methyl)amino]propyl} group. Used (as its hydrochloride salt) to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has the role of cardiotonic drug .  It is also related to or classified as benzazepine  . It is also related to or classified as aromatic ether , carbobicyclic compound , tertiary amino compound .


The molecule <smiles>Cl.COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> <smiles>Cl.COc1cc2C[C@H](CN(C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> is A hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has the role of cardiotonic drug . It is also related to or classified as hydrochloride .


The molecule <smiles>CNCCCC1c2ccccc2C=Cc2ccccc12</smiles> <smiles>CNCCCC1c2ccccc2C=Cc2ccccc12</smiles> is protriptyline. It has the role of antidepressant . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-arabinofuranose-5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> <smiles>O.Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is A hydrate that is the monohydrate of the tosylate salt of edoxaban. Used for the treatment of deep vein thrombosis and pulmonary embolism. It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . It is also related to or classified as hydrate .


The molecule <smiles>[H+].CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> <smiles>[H+].CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is an organic cation obtained by protonation of edoxaban. It is a conjugate acid of edoxaban . It is also related to or classified as organic cation .


The molecule <smiles>[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12</smiles> <smiles>[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12</smiles> is protriptyline hydrochloride. It has the role of antidepressant . It is also related to or classified as hydrochloride .


The molecule <smiles>[Na+].NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O</smiles> <smiles>[Na+].NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O</smiles> is an organic sodium salt that is the monosodium salt of avibactam. Used in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has the role of antimicrobial agent . It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antibacterial drug . It is also related to or classified as organic sodium salt .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCCC</smiles> is A fatty acid ester that is the butyl ester of  stearic acid. It has the role of algal metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as fatty acid ester  .


The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> <smiles>Cc1ccc(cc1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is an organosulfonate salt obtained by combining equimolar amounts of edoxaban and 4-toluenesulfonic acid. Used (in the form of its monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . It is also related to or classified as organosulfonate salt .


The molecule <smiles>COc1cc2C[C@H](C[NH+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> <smiles>COc1cc2C[C@H](C[NH+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2cc1OC</smiles> is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is a conjugate acid of ivabradine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COc1ccc(CN([C@@H](C)c2nc(c[nH]2)-c2ccccc2)C(=O)[C@@H](N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O</smiles> <smiles>COc1ccc(CN([C@@H](C)c2nc(c[nH]2)-c2ccccc2)C(=O)[C@@H](N)Cc2c(C)cc(cc2C)C(N)=O)cc1C(O)=O</smiles> is an amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-L-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1S)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of  irritable bowel syndrome with diarrhoea. It has the role of mu-opioid receptor agonist . It has the role of gastrointestinal drug . It has the role of kappa-opioid receptor agonist . It has the role of delta-opioid receptor antagonist . It is also related to or classified as amino acid amide , benzamides , imidazoles , methoxybenzoic acid , L-phenylalanine derivative .


The molecule <smiles>C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F</smiles> <smiles>C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F</smiles> is A 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has the role of orphan drug . It has the role of ergosterol biosynthesis inhibitor . It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as difluorobenzene  . It is also related to or classified as 1,3-thiazoles , conazole antifungal drug , triazole antifungal drug .


The molecule <smiles>CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1</smiles> <smiles>CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1</smiles> is an organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has the role of antifungal agent . It has the role of prodrug . It has the role of ergosterol biosynthesis inhibitor . It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It is also related to or classified as organic cation .


The molecule <smiles>CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> <smiles>CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1</smiles> is A monocarboxylic acid amide that is used (as its tosylate monohydrate) for the treatment of deep vein thrombosis and pulmonary embolism. It has the role of anticoagulant . It has the role of platelet aggregation inhibitor . It has the role of EC 3.4.21.6 (coagulation factor Xa) inhibitor . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as chloropyridine , thiazolopyridine , tertiary amino compound .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OS([O-])(=O)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1</smiles> <smiles>OS([O-])(=O)=O.CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(C[C@@](O)([C@@H](C)c2nc(cs2)-c2ccc(cc2)C#N)c2cc(F)ccc2F)c1</smiles> is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has the role of prodrug . It has the role of orphan drug . It has the role of ergosterol biosynthesis inhibitor . It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor . It is also related to or classified as azaheterocycle sulfate salt , conazole antifungal drug , triazole antifungal drug .


The molecule <smiles>Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1</smiles> <smiles>Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1</smiles> is A hydroxamic acid obtained by formal condensation of the carboxy group of (2E)-3-[4-({[2-(2-methylindol-3-yl)ethyl]amino}methyl)phenyl]prop-2-enoic acid with the amino group of hydroxylamine. A histone deacetylase inhibitor used (as its lactate salt) in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor .   It is also related to or classified as methylindole  . It is also related to or classified as cinnamamides , hydroxamic acid , secondary amino compound .


The molecule <smiles>C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC.S(=O)(=O)(C)O</smiles> <smiles>C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC.S(=O)(=O)(C)O</smiles> is A methanesulfonate salt obtained by reaction of lenvatinib with one molar equivalent of methanesulfonic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of orphan drug . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>CC(O)C(O)=O.Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1</smiles> <smiles>CC(O)C(O)=O.Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1</smiles> is A lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It is also related to or classified as lactate salt , organoammonium salt .


The molecule <smiles>NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O</smiles> <smiles>NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O</smiles> is A member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has the role of antimicrobial agent . It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antibacterial drug . It is a conjugate acid of avibactam(1-) . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as hydroxylamine O-sulfonic acid , azabicycloalkane , ureas .


The molecule <smiles>C=1(C(=CC2=C(C1)[NH+]=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC</smiles> <smiles>C=1(C(=CC2=C(C1)[NH+]=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC</smiles> is A quinolinium ion obtained by protonation of the quinoline nitrogen of lenvatinib. It is a conjugate acid of lenvatinib . It is also related to or classified as quinolinium ion .


The molecule <smiles>CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O</smiles> <smiles>CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O</smiles> is A member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has the role of antineoplastic agent . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor .    It is also related to or classified as pyridopyrimidine  . It is also related to or classified as cyclopentanes , piperidines , aminopyridine , secondary amino compound , tertiary amino compound , aromatic ketone .


The molecule <smiles>NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12</smiles> <smiles>NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12</smiles> is A nucleoside analogue that is adenosine in which the nitrogen at position 7 is replaced by a carbamoyl-substituted carbon. It is a potent inhibitor of protein kinase C. It has the role of protein kinase inhibitor . Its functional parent is adenosine . It is also related to or classified as nucleoside analogue .


The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,22-dioxochol-4-ene-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc12</smiles> <smiles>CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc12</smiles> is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as purines .


The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychol-5-en-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(\C=C\C(=O)NO)cc1</smiles> <smiles>Cc1[nH]c2ccccc2c1CC[NH2+]Cc1ccc(\C=C\C(=O)NO)cc1</smiles> is an organic cation obtained by protonation of the secondary amino function of panobinostat. It is a conjugate acid of panobinostat . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]1CO</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]1CO</smiles> is A nucleoside analogue found in Bacillus megaterium in which an adenine moiety is attached to position 2 of a of an oxetane ring which is substituted at positions 3 and 4 by hydroxymethyl groups. It has the role of antibacterial agent . It has the role of anti-HIV agent . It has the role of bacterial metabolite . Its functional parent is adenine . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as oxetanes , nucleoside analogue .


The molecule <smiles>CC(=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(=CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC</smiles> <smiles>C=1(C(=CC2=C(C1)N=CC=C2OC3=CC(=C(C=C3)NC(NC4CC4)=O)Cl)C(N)=O)OC</smiles> is A member of the class of quinolines that is the carboxamide of 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxylic acid. A multi-kinase inhibitor and orphan drug used (as its mesylate salt) for the treatment of various types of thyroid cancer that do not respond to radioiodine. It has the role of antineoplastic agent . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of fibroblast growth factor receptor antagonist . It has the role of vascular endothelial growth factor receptor antagonist . It has the role of orphan drug .   It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenylureas , quinolines , aromatic ether , cyclopropanes , aromatic amide , monochlorobenzenes .


The molecule <smiles>C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C=7C(=C(N=CN7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@@H](CC4=CC[C@]3([C@@]2(CC1)[H])[H])O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C=7C(=C(N=CN7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3beta-hydroxychola-5,22-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-hexadecenoylcarnitine having (2E)-hexadecenoyl as the acyl substituent. Its functional parent is (E)-hexadec-2-enoic acid . It is also related to or classified as O-hexadecenoylcarnitine  .


The molecule <smiles>NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O</smiles> <smiles>NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group. It is also related to or classified as organosulfate oxoanion  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2-methyl-3-oxopalmitoyl-CoA.  It is also related to or classified as 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H]1O[C@@H]1CCCCCCCC(O)=O</smiles> is A 9(10)-EpOME in which the epoxide has 9R,10S stereochemistry. It is also related to or classified as 9(10)-EpOME  .


The molecule <smiles>[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1</smiles> <smiles>[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1</smiles> is A hydrochloride that is the monohydrochloride salt of pseudoephedrine. It has the role of plant metabolite . It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N,N'-diacetylbacillosamine; major species at pH 7.3. It has the role of bacterial metabolite . It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> <smiles>OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is the acyclic form of L-talose. It is also related to or classified as L-talose  .


The molecule <smiles>O(C(CCCCCCC/C=C/CCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C</smiles> <smiles>O(C(CCCCCCC/C=C/CCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-octadecenoylcarnitine in which the acyl group is specified as (9E)-octadec-9-enoyl. Its functional parent is elaidic acid . It is also related to or classified as O-octadecenoylcarnitine  .


The molecule <smiles>CCCCCC(=O)OCC</smiles> <smiles>CCCCCC(=O)OCC</smiles> is A fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has the role of metabolite . It is also related to or classified as fatty acid ethyl ester  . It is also related to or classified as hexanoate ester  .


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)CCCCCCC\C=C/CCCCCCCCO</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)CCCCCCC\C=C/CCCCCCCCO</smiles> is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 18-hydroxyoleoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as omega-hydroxy fatty acyl-CoA(4-)  .


The molecule <smiles>CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1</smiles> <smiles>CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1</smiles> is A diterpene that is abietane having three double bonds located at positions 8, 11 and 13. It has the role of plant metabolite . It is also related to or classified as diterpene  .


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)CCCCCCC\C=C/CCCCCCCCO</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)CCCCCCC\C=C/CCCCCCCCO</smiles> is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 18-hydroxyoleic acid. Its functional parent is oleic acid . It is a conjugate acid of 18-hydroxyoleoyl-CoA(4-) .  It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as monounsaturated fatty acyl-CoA , omega-hydroxy fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C</smiles> <smiles>C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C</smiles> is an O-acyl-L-carnitine in which the acyl group specified is propenoyl. It is also related to or classified as O-acyl-L-carnitine  . It is also related to or classified as O-propenoylcarnitine  .


The molecule <smiles>NC(=[NH2+])NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>NC(=[NH2+])NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> is A p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has E-geochemistry. It is a conjugate acid of (E)-p-coumaroylagmatine . It is also related to or classified as p-coumaroylagmatine(1+)  .


The molecule <smiles>NC(=N)NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> <smiles>NC(=N)NCCCCNC(=O)\C=C\c1ccc(O)cc1</smiles> is A p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has E-geochemistry. Its functional parent is trans-4-coumaric acid . It is also related to or classified as p-coumaroylagmatine  .


The molecule <smiles>CN1[C@H]2CCC[C@@H]1CC(=O)C2</smiles> <smiles>CN1[C@H]2CCC[C@@H]1CC(=O)C2</smiles> is an azabicycloalkane alkaloid that is 9-azabicyclo[3.3.1]nonane substituted by a methyl group at position 9 and an oxo group at position 3. It is found in pomegranate trees. It has the role of plant metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as azabicycloalkane , cyclic ketone , tertiary amino compound .


The molecule <smiles>CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26. It has the role of human metabolite . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 26-hydroxy steroid , 24-hydroxy steroid , oxysterol .


The molecule <smiles>CC(C)(C)C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CC(C)(C)C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is A C5-acylcarnitine in which the acyl group specified is pivaloyl. It has the role of metabolite . Its functional parent is pivalic acid . It is also related to or classified as C5-acylcarnitine  .


The molecule <smiles>CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 4beta and 24S. It has the role of human xenobiotic metabolite . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 24-hydroxy steroid , cholestanoid , oxysterol , 4-hydroxy steroid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. Its functional parent is octadecanoic acid . It is also related to or classified as phosphatidylcholine 32:0  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>NC(=N)NCCCCNC(=O)\C=C/c1ccc(O)cc1</smiles> <smiles>NC(=N)NCCCCNC(=O)\C=C/c1ccc(O)cc1</smiles> is A p-coumaroylagmatine in which the double bond of the coumaroyl component has Z-geochemistry. Its functional parent is cis-4-coumaric acid . It is also related to or classified as p-coumaroylagmatine  .


The molecule <smiles>COc1cc(\C=C/C(=O)NCCCCNC(N)=N)ccc1O</smiles> <smiles>COc1cc(\C=C/C(=O)NCCCCNC(N)=N)ccc1O</smiles> is A 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. Its functional parent is cis-ferulic acid . It is also related to or classified as 4-hydroxy-3-methoxycinnamoylagmatine  .


The molecule <smiles>NC(=[NH2+])NCCCCNC(=O)\C=C/c1ccc(O)cc1</smiles> <smiles>NC(=[NH2+])NCCCCNC(=O)\C=C/c1ccc(O)cc1</smiles> is A p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has Z-geochemistry. It is a conjugate acid of (Z)-p-coumaroylagmatine . It is also related to or classified as p-coumaroylagmatine(1+)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are myristoyl and stearoyl respectively. Its functional parent is octadecanoic acid . It is also related to or classified as phosphatidylcholine 32:0  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC</smiles> is A phosphatidylcholine 32:3 in which the acyl groups at positions 1 and 2 are tetradecanoyl and (9Z,12Z,15Z)-octadecatrienoyl respectively. Its functional parent is alpha-linolenic acid . It is also related to or classified as phosphatidylcholine 32:3  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A N-octadecenoylsphingosine-1-phosphocholine in which the acyl group specified is (11Z)-octadecenoyl. It has the role of metabolite . It is also related to or classified as sphingomyelin d18:1/18:1  .


The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is the furanose form of D-arabinose 5-phosphate. Its functional parent is D-arabinofuranose . It is a conjugate acid of D-arabinofuranose 5-phosphate(2-) . It is also related to or classified as D-arabinose 5-phosphate .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. Its functional parent is linoleic acid . It is also related to or classified as phosphatidylcholine 32:2  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 25. It has the role of human metabolite . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 25-hydroxy steroid , 24-hydroxy steroid , oxysterol .


The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 3beta-hydroxycholest-5-en-26-al in which the stereocentre at position 25 has R-configuration. Its functional parent is (25R)-cholest-5-ene-3beta,26-diol . It is also related to or classified as 3beta-hydroxycholest-5-en-26-al  .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A GDP-hexose having 2,4-diacetamido-2,4,6-trideoxy-alpha-D-glucopyranose as the hexose component. It has the role of bacterial metabolite . Its functional parent is bacillosamine . It is a conjugate acid of GDP-N,N'-diacetylbacillosamine(2-) . It is also related to or classified as GDP-hexose  .