The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hexatriacontatetraenoate that is the conjugate base of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexatriacontatetraenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as ultra-long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as triacontapentaenoate  .


The molecule <smiles>CCCCCCCCCCCCC[C@H](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@H](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 an acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methylpentadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain fatty acyl-CoA(4-)  . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>OCC1(O)O[C@H](CS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)O[C@H](CS(O)(=O)=O)[C@@H](O)[C@@H]1O</smiles> is A carbohydrate sulfonate that is D-fructofuranose in which the hydroxy group at at position 6 is replaced by a sulfo group. It has the role of metabolite . Its functional parent is D-fructofuranose . It is a conjugate acid of 6-deoxy-6-sulfo-D-fructofuranose(1-) . It is also related to or classified as carbohydrate sulfonate .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is also related to or classified as 2-monolysocardiolipin(2-)  .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-evernitrose as the sugar component. Its functional parent is evernitrose . It is a conjugate acid of dTDP-beta-L-evernitrose(2-) . It is also related to or classified as dTDP-sugar  . It is also related to or classified as C-nitro compound .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as phosphatidic acid 36:2  . It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphate  .


The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(O)(=O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O[C@@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)OP(O)(=O)O)O)O)(=O)O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate  in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate  .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC[C@@H](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>CC(C)CCCC(C)CCCC(C)CCC[C@@H](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 multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2R)-pristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-) .


The molecule <smiles>[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NC(CO)[C@@H](C)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O</smiles> <smiles>[H][C@]1(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NC(CO)[C@@H](C)O)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O</smiles> is octreotide. It has the role of hormone agonist . It is also related to or classified as homodetic cyclic peptide .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,2'-dilysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dioleyl 2,2'-dilysocardiolipin; major species at pH 7.3. It is also related to or classified as 2,2'-dilysocardiolipin(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate  .


The molecule <smiles>CCCCCc1cc(O)c2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)Oc2c1</smiles> <smiles>CCCCCc1cc(O)c2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)Oc2c1</smiles> is A phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the methyl group at C-11 has been hydroxylated . Major metabolite of Delta(9)-tetrahydrocannabinol. It has the role of human xenobiotic metabolite . Its functional parent is Delta(9)-tetrahydrocannabinol . It is also related to or classified as phytocannabinoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate  .


The molecule <smiles>O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1CS(O)(=O)=O</smiles> <smiles>O[C@H]1[C@H](O)C(O)(COP(O)(O)=O)O[C@@H]1CS(O)(=O)=O</smiles> is A carbohydrate sulfonate that is D-fructofuranose-1-phosphate in which the hydroxy group at at position 6 is replaced by a sulfo group. It has the role of metabolite . Its functional parent is D-fructofuranose . It is a conjugate acid of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-) . It is also related to or classified as carbohydrate phosphate , carbohydrate sulfonate .


The molecule <smiles>OC(CS(O)(=O)=O)C=O</smiles> <smiles>OC(CS(O)(=O)=O)C=O</smiles> is an alkanesulfonic acid  that is propanal carrying hydroxy and sulfo substituents at positions 2 and 3 respectively. Its functional parent is propanal . It is a conjugate acid of 3-sulfolactaldehyde(1-) .  It is also related to or classified as secondary alcohol  . It is also related to or classified as propanals , alkanesulfonic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as phosphatidic acid 40:6  . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate  .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having N-hydroxy-beta-L-evernosamine as the sugar component. It is a conjugate acid of dTDP-N-hydroxy-beta-L-evernosamine(2-) . It is also related to or classified as dTDP-sugar  . It is also related to or classified as hydroxylamines .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a conjugate acid of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-) . It is also related to or classified as dTDP-sugar  . It is also related to or classified as nitroso compound .


The molecule <smiles>COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1</smiles> <smiles>COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1</smiles> is A member of the class of  dihydrochalcones that is dihydrochalcone substituted by a hydroxy group at position 2', methoxy groups at positions 4 and 4' and a hydroxy group at position alpha- to the ketonic group. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , dihydrochalcones .


The molecule <smiles>CCCCCc1cc(O)c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)C(O)=O</smiles> <smiles>CCCCCc1cc(O)c2[C@@H]3C=C(CC[C@H]3C(C)(C)Oc2c1)C(O)=O</smiles> is A phytocannabinoid that is Delta(9)-tetrahydrocannabinol in which the C-11 methyl has been fully oxidised to a carboxy group. Further enzymatic oxidation product of 11-hydroxy-Delta(9)-tetrahydrocannabinol. It has the role of human xenobiotic metabolite . Its functional parent is Delta(9)-tetrahydrocannabinol . It is also related to or classified as phytocannabinoid .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-evernosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-evernosamine(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CCCCCCCCCCCC\C=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>CCCCCCCCCCCC\C=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 monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-2-methylpentadec-2-enoyl-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-)  .


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NADPH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NADPH(4-) . It is also related to or classified as nicotinamide dinucleotide .


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NADH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NADH(2-) . It is also related to or classified as nicotinamide dinucleotide .


The molecule <smiles>Cc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(cc(c(C)c1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has the role of explosive . Its functional parent is m-xylene . Its functional parent is 1,3,5-trinitrobenzene . It is also related to or classified as C-nitro compound .


The molecule <smiles>CC(C)OP(C)(=O)OC(C)C</smiles> <smiles>CC(C)OP(C)(=O)OC(C)C</smiles> is an organic phosphonate that is the diisopropyl ester of methylphosphonic acid. Its functional parent is methylphosphonic acid . It is also related to or classified as organic phosphonate .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and 8-epi-prostaglandin F2alpha respectively. Its functional parent is octadecanoic acid . Its functional parent is 8-epi-prostaglandin F2alpha . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CCOc1ccc2NC(C)(C)C=C(C)c2c1</smiles> <smiles>CCOc1ccc2NC(C)(C)C=C(C)c2c1</smiles> is A quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has the role of geroprotector . It has the role of herbicide . It has the role of genotoxin . It has the role of neuroprotective agent . It has the role of Hsp90 inhibitor . It has the role of UDP-glucuronosyltransferase activator . It has the role of food antioxidant . It has the role of antifungal agrochemical . It is also related to or classified as quinolines , aromatic ether .


The molecule <smiles>CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC</smiles> <smiles>CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC</smiles> is an organic phosphonate that is the tetraethyl ester of  [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has the role of pregnane X receptor agonist . It is also related to or classified as phenols  . It is also related to or classified as organic phosphonate .


The molecule <smiles>Cc1c(c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>Cc1c(c(C)c(c(c1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has the role of fragrance . It has the role of carcinogenic agent . It has the role of explosive . Its functional parent is m-xylene . Its functional parent is 1,3,5-trinitrobenzene . It is also related to or classified as C-nitro compound .


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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[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@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO</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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[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@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as amino octasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and 8-epi-prostaglandin F2alpha respectively. Its functional parent is hexadecanoic acid . Its functional parent is 8-epi-prostaglandin F2alpha . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>Cc1c(ssc1=S)-c1cnccn1</smiles> <smiles>Cc1c(ssc1=S)-c1cnccn1</smiles> is A 1,2-dithiole that is 3H-1,2-dithiole-3-thione substituted at positions 4 and 5 by methyl and pyrazin-2-yl groups respectively. It has the role of antioxidant . It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of antineoplastic agent . It has the role of schistosomicide drug . It has the role of protective agent . It has the role of neurotoxin . It has the role of angiogenesis modulating agent . It has the role of antimutagen . It is also related to or classified as pyrazines , 1,2-dithiole .


The molecule <smiles>[O-][N+](=O)N1C2C3N(C4C(N3[N+]([O-])=O)N(C(C1N4[N+]([O-])=O)N2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)N1C2C3N(C4C(N3[N+]([O-])=O)N(C(C1N4[N+]([O-])=O)N2[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A polycyclic cage that is hexaazaisowurtzitane in which all six amino hydrogens are replaced by nitro groups. It has the role of explosive . It is also related to or classified as polycyclic cage , N-nitro compound .


The molecule <smiles>Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O</smiles> <smiles>Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O</smiles> is A member of the class of  chalcones that is  trans-chalcone substituted by hydroxy groups at positions 3, 4, 2', 3', and 4' respectively. It has the role of plant metabolite . Its functional parent is trans-chalcone .  It is also related to or classified as chalcones  . It is also related to or classified as benzenetriol .


The molecule <smiles>C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2C(N)=O)[C@H](O)[C@@H](O)[C@@H]1NC=O</smiles> <smiles>C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]2C(N)=O)[C@H](O)[C@@H](O)[C@@H]1NC=O</smiles> is an amino disaccharide consisting of a 4-deoxy-4-formamido-beta-D-quinovosyl residue linked (1->4) to a 2-acetamido-2-deoxy-alpha-D-galactopyranuronamide residue at the reducing end. It is also related to or classified as amino disaccharide .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is A 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-oleoyl-sn-glycero-3-phosphoserine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoserine(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as linoleoyl. It has the role of mouse metabolite . Its functional parent is linoleic acid . It is a conjugate acid of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  . It is also related to or classified as phosphatidylinositol(18:0/18:2)  .


The molecule <smiles>C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC=O)[C@@H](C)O[C@H]2O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC=O)[C@@H](C)O[C@H]2O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O</smiles> is an amino hexasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-beta-D-quinovose, 4-deoxy-4-formamido-beta-D-quinovose, 2-acetamido-2-deoxy-alpha-D-galacturonamide and 2-acetamido-2-deoxy-alpha-D-galacturonamide residues linked in a (1->4), (1->3), (1->2), (1->4), (1->4) sequence. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. Its functional parent is oleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. Its functional parent is linoleic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as oleoyl. Its functional parent is oleic acid . It is a conjugate acid of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  .


The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is an organic cation that is the conjugate acid of novamethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of novamethymycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>N1=C(C2=C(NC3=CC=CC=C13)SC(=C2)C)N4CCN(CC4)C</smiles> <smiles>N1=C(C2=C(NC3=CC=CC=C13)SC(=C2)C)N4CCN(CC4)C</smiles> is A benzodiazepine that is 10H-thieno[2,3-b][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. It has the role of histamine antagonist . It has the role of serotonergic antagonist . It has the role of dopaminergic antagonist . It has the role of muscarinic antagonist . It has the role of antiemetic . It has the role of serotonin uptake inhibitor . It has the role of second generation antipsychotic . It is also related to or classified as benzodiazepine , N-arylpiperazine , N-methylpiperazine .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid . It is a conjugate acid of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid . It is a conjugate acid of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol  .


The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is an organic cation that is the conjugate acid of novapikromycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of novapikromycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid . Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-) . It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. Its functional parent is arachidonic acid . It is a conjugate acid of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol 3-phosphate  .


The molecule <smiles>CC(C)CCCCCCCCCC(O)=O</smiles> <smiles>CC(C)CCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a conjugate acid of isotridecanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as branched-chain saturated fatty acid , methyl-branched fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. Its functional parent is oleic acid . It is a conjugate acid of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol 3-phosphate  .


The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an organic cation obtained by protonation of the tertiary amino function of neopikromycin; major species at pH 7.3. It has the role of bacterial metabolite . It is a conjugate acid of neopikromycin . It is also related to or classified as organic cation , ammonium ion derivative .


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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</smiles> is A branched oligosaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate , amino hexasaccharide .


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](CO)O[C@@H](O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]3O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)CO)[C@H](O)[C@H]2O)[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](CO)O[C@@H](O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]3O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A branched amino heptasaccharide consisting of a linear pentasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and lgtB mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as amino heptasaccharide .


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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</smiles> is A branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate , amino pentasaccharide .


The molecule <smiles>C1CC2CC=CC2C1</smiles> <smiles>C1CC2CC=CC2C1</smiles> is A carbobicyclic compound consisting of two ortho-fused cyclopentane rings and containing one double bond located at position 2. It is also related to or classified as polycyclic olefin , carbobicyclic compound .


The molecule <smiles>CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC</smiles> <smiles>CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC</smiles> is A triglyceride obtained by condensation of each of the three hydroxy groups of glycerol with hexanoic (caproic) acid. It has the role of insect repellent . It is also related to or classified as triglyceride  . It is also related to or classified as hexanoate ester  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-3 fatty acid that is triacontapentaenoic acid having five double bonds located at positions 15, 18, 21, 24 and 27 (the 15Z,18Z,21Z,24Z,27Z-isomer). It is a conjugate acid of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoate . It is also related to or classified as omega-3 fatty acid , triacontapentaenoic acid .


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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</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]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)CC(O)(O[C@@H]3[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1OP(O)(=O)OCCN</smiles> is A linear oligosaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate , amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC</smiles> <smiles>CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC</smiles> is A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is also related to or classified as triglyceride  . It is also related to or classified as decanoate ester  .


The molecule <smiles>CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC</smiles> <smiles>CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC</smiles> is A 2,3-diacyl-sn-glycerol in which both acyl groups are specified as caproyl (hexanoyl). It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as hexanoate ester  .


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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO</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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O)[C@@H](O)CO</smiles> is A linear amino tetrasaccharide comprising an N-acetyl-alpha-D-glucosamine residue,two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence. Corresponds to the icsb and lpt3 mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A CDP-diacylglycerol in which both of the phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It has the role of Mycoplasma genitalium metabolite . Its functional parent is hexadecanoic acid . It is a conjugate acid of CDP-dipalmitoyl-sn-glycerol(2-) . It is also related to or classified as CDP-diacylglycerol  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol in which both acyl groups are specified as myristoyl (tetradecanoyl). It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as tetradecanoate ester  .


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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</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](O)[C@H](O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)CC(O)(O[C@@H]2[C@H](O)CO)C(O)=O)O[C@H]([C@@H](O)CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO</smiles> is A branched amino pentasaccharide consisting of a trisaccharide chain of beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and galE mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as amino pentasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol in which both acyl groups are specified as palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid . It is also related to or classified as 2,3-diacyl-sn-glycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol in which both acyl groups are specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid . It is also related to or classified as 2,3-diacyl-sn-glycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by palmitic (hexadecanoic) acid. Its functional parent is hexadecanoic acid . It is also related to or classified as triglyceride  .


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](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H](O[C@@H]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@@H]3[C@@H](O)CO)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](O)[C@H](O[C@H]3[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(O)(=O)OCCN)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H](O[C@@H]4[C@H](O)CC(O)(O[C@@H]4[C@H](O)CO)C(O)=O)O[C@@H]3[C@@H](O)CO)O[C@@H]2CO)[C@@H]1O</smiles> is A branched oligosaccharide phosphate comprising a D-galactose residue, two N-acetyl-D-glucosamine residues, a D-glucose residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the lgtB mutant of the core oligosaccharide of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC</smiles> is A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid. It is also related to or classified as triglyceride  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>[NH3+]CC[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CC[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-ornithine: major species at pH 7.3. It is a conjugate acid of (3S)-3-hydroxy-L-ornithine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CCCC(N)C#N</smiles> <smiles>CCCC(N)C#N</smiles> is A nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an amino group.  It is also related to or classified as aliphatic nitrile  . It is also related to or classified as primary amino compound .


The molecule <smiles>C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> <smiles>C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of  1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile. It is a conjugate acid of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>[NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4R)-4-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of (4R)-4-hydroxy-L-lysine . It is also related to or classified as 4-hydroxy-L-lysine(1+)  . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> is A very long-chain omega-3 fatty acid that is octacosanoic acid having six double bonds located at positions 10, 13, 16, 19, 22 and 25 (the 10Z,13Z,16Z,19Z,22Z,25Z-isomer). It is a conjugate acid of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoate . It is also related to or classified as omega-3 fatty acid , octacosahexaenoic acid .


The molecule <smiles>CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is also related to or classified as triglyceride  . It is also related to or classified as dodecanoate ester  .


The molecule <smiles>NC(C#N)c1ccccc1</smiles> <smiles>NC(C#N)c1ccccc1</smiles> is A nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an amino group. Its functional parent is phenylacetonitrile . It is also related to or classified as nitrile  . It is also related to or classified as primary amino compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is tetratriacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as ultra-long-chain primary fatty alcohol  .


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]([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]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=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]([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]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A linear amino hexasaccharide consisting of three repeats of a beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine disaccharide unit linked (1->4). It is also related to or classified as amino hexasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is A very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine (Jasminum sambac). It has the role of vulnerary . It has the role of plant metabolite . It is also related to or classified as very long-chain primary fatty alcohol  . It is also related to or classified as tetracosanol .


The molecule <smiles>CCCCCC(O)\C=C\C(OC)OC</smiles> <smiles>CCCCCC(O)\C=C\C(OC)OC</smiles> is an acetal that is the methyl acetal obtained by formal condensation of the carbonyl group of (E)-4-hydroxynon-2-enal with two molar equivalents of methanol. It is also related to or classified as secondary alcohol  . It is also related to or classified as acetal .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has the role of plant metabolite . It is also related to or classified as ultra-long-chain primary fatty alcohol  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCO</smiles> is A fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is also related to or classified as primary alcohol  . It is also related to or classified as fatty alcohol 20:1  .


The molecule <smiles>Brc1ccc(Oc2ccccc2)cc1</smiles> <smiles>Brc1ccc(Oc2ccccc2)cc1</smiles> is an aromatic ether that is diphenyl ether substituted at position 4 by a bromo group. Its functional parent is diphenyl ether .  It is also related to or classified as organobromine compound  . It is also related to or classified as aromatic ether .


The molecule <smiles>C=1C=C(C=CC1)C2=C(F)C=C(C(C(=O)OCCCCO[N+](=O)[O-])C)C=C2</smiles> <smiles>C=1C=C(C=CC1)C2=C(F)C=C(C(C(=O)OCCCCO[N+](=O)[O-])C)C=C2</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of  flurbiprofen with the free hydroxy group of 4-(nitrooxy)butanol. It is a non-steroidal anti-inflammatory agent showing inhibitory effects against the cyclooxygenases COX1 and COX2. It has the role of geroprotector . It has the role of non-steroidal anti-inflammatory drug . It has the role of vasodilator agent . It has the role of cyclooxygenase 2 inhibitor . It has the role of cyclooxygenase 1 inhibitor . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . Its functional parent is flurbiprofen .  It is also related to or classified as carboxylic ester  . It is also related to or classified as organofluorine compound  . It is also related to or classified as biphenyls , nitrate ester .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCO</smiles> <smiles>CC(C)CCCCCCCCCCCCCCO</smiles> is A long-chain fatty alcohol that is hexadecan-1-ol bearing a methyl substituent at position 15. It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 17:0  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCO</smiles> is A long-chain fatty alcohol that is (13Z)-docosene in which one of the terminal methyl hydrogens at position 1 is replaced by a hydroxy group. It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 22:1  .


The molecule <smiles>CC(C)(C)[N+](\[O-])=C\c1ccc(O)cc1</smiles> <smiles>CC(C)(C)[N+](\[O-])=C\c1ccc(O)cc1</smiles> is A nitrone that is the N-oxido derivative of 4-[(tert-butylimino)methyl]phenol. It has the role of antineoplastic agent . It has the role of radical scavenger . It has the role of mammalian metabolite . It is also related to or classified as phenols  . It is also related to or classified as nitrone  .


The molecule <smiles>CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([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]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(=O)CC)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(=O)CC)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([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]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(=O)CC)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(=O)CC)[C@H](O)[C@H]1O)C(O)=O</smiles> is A linear amino hexasaccharide consisting of three repeats of a beta-D-glucuronosyl-(1->3)-N-propionyl-beta-D-glucosamine disaccharide unit linked (1->4). It is also related to or classified as amino hexasaccharide .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glucotriose consisting of one beta-D-glucose and two alpha-D-glucose residues linked sequentially (1->4) and (1->2). It is also related to or classified as glucotriose .


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC</smiles> is A 2,3-diacyl-sn-glycerol in which both acyl groups are specified as lauroyl (dodecanoyl). It is also related to or classified as didodecanoylglycerol  . It is also related to or classified as 2,3-diacyl-sn-glycerol  .


The molecule <smiles>CCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>CCCCCCCC=C</smiles> <smiles>CCCCCCCC=C</smiles> is an alkene that is nonane containing one double bond located at position 1. It has the role of mammalian metabolite . It has the role of plant metabolite . It is also related to or classified as alkene  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[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](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A linear trisaccharide comprised of alpha-L-rhamnose, beta-D-glucose and alpha-D-glucose residues linked sequentially (1->3) and (1->4). It is also related to or classified as trisaccharide .


The molecule <smiles>O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>O.Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A hydrate that is the monohydrate form of 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride. It is also related to or classified as hydrate .


The molecule <smiles>CCCCCCC(C)CCC(C)C</smiles> <smiles>CCCCCCC(C)CCC(C)C</smiles> is A branched alkane that is undecane substituted at positions 2 and 5 by methyl groups. It is also related to or classified as alkane  .


The molecule <smiles>CC(C)CCCCCCCCCCO</smiles> <smiles>CC(C)CCCCCCCCCCO</smiles> is A long-chain fatty alcohol that is dodecan-1-ol bearing a methyl substituent at position 11. It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 13:0  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of dihexadecanoylphosphatidic acid; major species at pH 7.3. It is also related to or classified as phosphatidate(2-)  .


The molecule <smiles>C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O</smiles> is an amino tetrasaccharide comprising a 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>CCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-dodecylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)C(N)=O)[C@H](O)[C@H]5NC(C)=O)C(N)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O</smiles> <smiles>C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O[C@@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@@H]([C@H](O[C@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](C)[C@@H](NC=O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)C(N)=O)[C@H](O)[C@H]5NC(C)=O)C(N)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)C(N)=O)[C@H](O)[C@H]2NC(C)=O)C(N)=O)[C@@H]1O</smiles> is an amino octasaccharide comprising two units, linked (1->2), of an amino tetrasaccharide, each unit consisting of 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence. It is also related to or classified as amino octasaccharide .


The molecule <smiles>CCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-tetradecylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>CC(C)CCCCCCCCCCCCO</smiles> <smiles>CC(C)CCCCCCCCCCCCO</smiles> is A long-chain fatty alcohol that is tetradecan-1-ol bearing a methyl substituent at position 13. It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as fatty alcohol 15:0  .


The molecule <smiles>CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> <smiles>CCCC[NH+]1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is an organic cation that is the conjugate acid of 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide, obtained by protonation of the tertiary amino group. It is a conjugate acid of 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-pentadecylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


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)C[C@@H](O)C([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C([O-])=O</smiles> is A acyl-CoA oxoanion that is the pentaanion of (3R)-3-carboxy-3-hydroxypropanoyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as 3-carboxy-3-hydroxypropanoyl-CoA(5-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A cerebroside in which the ceramide N-acyl group is specified as tetracosanoyl. It is also related to or classified as cerebroside .


The molecule <smiles>CCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCO</smiles> is A long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group.  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as pentadecanol .


The molecule <smiles>CCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylpentacosyl)phosphate group at position 1. It is also related to or classified as mannose phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCO</smiles> <smiles>CCCCCCCCCCCCCCCCCO</smiles> is A long-chain primary fatty alcohol that is heptadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of fungal metabolite .  It is also related to or classified as long-chain primary fatty alcohol  . It is also related to or classified as heptadecanol .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCCO</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCCO</smiles> is A long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has the role of antibacterial agent . It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A cerebroside in which the ceramide N-acyl group is specified as hexadecanoyl. It is also related to or classified as HexCer(d34:1)  .


The molecule <smiles>CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O</smiles> <smiles>CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O</smiles> is A phospholipid that is the 4,8,12,16,20-pentamethylpentacosyl ester of phosphoric acid. It is also related to or classified as phospholipid  .


The molecule <smiles>NCC[C@@H](O)C[C@H](N)C(O)=O</smiles> <smiles>NCC[C@@H](O)C[C@H](N)C(O)=O</smiles> is A  4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer). It is also related to or classified as 4-hydroxy-L-lysine  .


The molecule <smiles>CC(CCOP(O)(O)=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(CCOP(O)(O)=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A dolichyl phosphate in which the dolichyl moiety contains six prenyl units. It is also related to or classified as dolichyl phosphate .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-O-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>NCC[C@H](O)[C@H](N)C(O)=O</smiles> <smiles>NCC[C@H](O)[C@H](N)C(O)=O</smiles> is an L-ornithine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is also related to or classified as L-ornithine derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>NCCC[C@H](O)[C@H](N)C(O)=O</smiles> <smiles>NCCC[C@H](O)[C@H](N)C(O)=O</smiles> is A L-lysine derivative that is L-lysine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is also related to or classified as L-lysine derivative , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of alpha-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is also related to or classified as mannose phosphate .


The molecule <smiles>CC(CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>CC(CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A dolichyl D-mannosyl phosphate in which the dolichyl moiety contains six prenyl units and the mannosyl group has beta anomeric configuration. It is also related to or classified as dolichyl D-mannosyl phosphate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has the role of antineoplastic agent . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . Its functional parent is (20S)-protopanaxadiol . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , disaccharide derivative , ginsenoside .


The molecule <smiles>COc1ccccc1OCC(O)COC(N)=O</smiles> <smiles>COc1ccccc1OCC(O)COC(N)=O</smiles> is A carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester.   It is also related to or classified as secondary alcohol  . It is also related to or classified as carbamate ester , aromatic ether .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> is A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> is A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide. It is also related to or classified as mannose phosphate .


The molecule <smiles>CCCCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCCCC=C</smiles> is an unbranched sixteen-carbon alkene with one double bond between C-1 and C-2. It is also related to or classified as alkene  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-)  .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is (20S)-protopanaxadiol . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , disaccharide derivative , ginsenoside .


The molecule <smiles>CCCCCCC(CCCC)c1ccccc1</smiles> <smiles>CCCCCCC(CCCC)c1ccccc1</smiles> is an alkylbenzene comprising undecane substituted at position 5 by a phenyl group. It is also related to or classified as alkylbenzene  .


The molecule <smiles>CCC=CC=CC=C</smiles> <smiles>CCC=CC=CC=C</smiles> is an unbranched eight-carbon alkatriene with the three double bonds located at positions 1, 3 and 5. It is also related to or classified as alkatriene  .


The molecule <smiles>CCCCCC(C)CCCC(C)CC(C)CC(C)C</smiles> <smiles>CCCCCC(C)CCCC(C)CC(C)CC(C)C</smiles> is A branched alkane that is pentadecane carrying four methyl groups at at positions 2, 4, 6 and 10. It is also related to or classified as long-chain alkane  .


The molecule <smiles>CC(CC(C)(C)C)CC(C)(C)C</smiles> <smiles>CC(CC(C)(C)C)CC(C)(C)C</smiles> is A branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4. It is also related to or classified as alkane  .


The molecule <smiles>CCC(O)CC</smiles> <smiles>CCC(O)CC</smiles> is A secondary alcohol that is pentane substituted by a hydroxy group at position 3. It is produced by plants and is a component of emitted insect sex pheromones. It has the role of pheromone . It has the role of biomarker . It has the role of fuel additive . It has the role of plant metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as pentanol .


The molecule <smiles>CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> <smiles>CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor . It is also related to or classified as oligomycin  .  It is also related to or classified as diketone  . It is also related to or classified as tetrol .


The molecule <smiles>CC(C)C(C)O</smiles> <smiles>CC(C)C(C)O</smiles> is A secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has the role of polar solvent . It has the role of plant metabolite . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CCCCCCCC(CCCC)c1ccccc1</smiles> <smiles>CCCCCCCC(CCCC)c1ccccc1</smiles> is an alkylbenzene comprising dodecane substituted at position 5 by a phenyl group. It is also related to or classified as alkylbenzene  .


The molecule <smiles>CCCCCC(CCCCC)c1ccccc1</smiles> <smiles>CCCCCC(CCCCC)c1ccccc1</smiles> is an alkylbenzene comprising undecane substituted at position 6 by a phenyl group. It is also related to or classified as alkylbenzene  .


The molecule <smiles>CCCCCCCCCCCCC=C</smiles> <smiles>CCCCCCCCCCCCC=C</smiles> is an unbranched fourteen-carbon alkene with one double bond between C-1 and C-2. It is also related to or classified as alkene  .


The molecule <smiles>CCC(C)C(C)O</smiles> <smiles>CCC(C)C(C)O</smiles> is A secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has the role of biomarker . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as secondary alcohol  .


The molecule <smiles>CC[C@@H]1CC[C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> <smiles>CC[C@@H]1CC[C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> is an oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly attached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor .  It is also related to or classified as oligomycin  . It is also related to or classified as pentol  . It is also related to or classified as triketone .


The molecule <smiles>[C@@H]1([C@H](CC[C@]2(O1)C[C@@H]3OC(C=C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C([C@@]([C@@H](O)[C@H](C)CC=CC=C[C@@H](CC[C@@H]([C@H]3C)O2)CC)(O)C)=O)=O)C)C[C@H](O)C</smiles> <smiles>[C@@H]1([C@H](CC[C@]2(O1)C[C@@H]3OC(C=C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C([C@@]([C@@H](O)[C@H](C)CC=CC=C[C@@H](CC[C@@H]([C@H]3C)O2)CC)(O)C)=O)=O)C)C[C@H](O)C</smiles> is an oligomycin with formula C44H72O11 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has the role of nematicide . It has the role of antineoplastic agent . It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor .  It is also related to or classified as oligomycin  . It is also related to or classified as pentol  . It is also related to or classified as triketone , antibiotic antifungal agent .


The molecule <smiles>O=c1n([se]c2ccccc12)-c1ccccc1</smiles> <smiles>O=c1n([se]c2ccccc12)-c1ccccc1</smiles> is A benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of anticoronaviral agent . It has the role of ferroptosis inhibitor . It has the role of EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor . It has the role of antioxidant . It has the role of antibacterial agent . It has the role of anti-inflammatory drug . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of radical scavenger . It has the role of genotoxin . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It has the role of hepatoprotective agent . It has the role of neuroprotective agent . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor . It has the role of apoptosis inducer . It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor . It has the role of enzyme mimic . It has the role of EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor . It has the role of EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor . It has the role of EC 3.5.4.1 (cytosine deaminase) inhibitor . It has the role of EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor . It is also related to or classified as benzoselenazole .


The molecule <smiles>CCCCCCC(CCCCC)c1ccccc1</smiles> <smiles>CCCCCCC(CCCCC)c1ccccc1</smiles> is an alkylbenzene comprising dodecane substituted at position 6 by a phenyl group. It is also related to or classified as alkylbenzene  .


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 in which the two double bonds are located at positions 9 and 12 (the 9Z,12Z-isomer). It has the role of plant metabolite . It is a conjugate acid of (9Z,12Z)-hexadecadienoate . It is also related to or classified as hexadecadienoic acid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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 (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. Its functional parent is (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid . It is a conjugate acid of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-) . It is also related to or classified as ultra-long-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCC(=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>CCCCCCCCCCC(=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-) species arising from deprotonation of the phosphate and diphosphate OH groups of undecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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 (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. Its functional parent is (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid . It is a conjugate acid of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .


The molecule <smiles>CCCCCCCC\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>CCCCCCCC\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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-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>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is a conjugate acid of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate . It is also related to or classified as omega-6 fatty acid , octacosapentaenoic acid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is hexacosanoic acid containing five double bonds located at positions 8, 11, 14, 17 and 20 (the 8Z,11Z,14Z,17Z,20Z-isomer). It is a conjugate acid of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate . It is also related to or classified as omega-6 fatty acid , hexacosapentaenoic acid .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is triacontanoic acid having five double bonds located at positions 12, 15, 18, 21 and 24 (the 12Z,15Z,18Z,21Z,24Z-isomer). It is a conjugate acid of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate . It is also related to or classified as omega-6 fatty acid , triacontapentaenoic acid .


The molecule <smiles>CCCCCCCC\C=C\CCCCC\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>CCCCCCCC\C=C\CCCCC\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 an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9E)-octadecenoyl coenzyme A; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. Its functional parent is (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid . It is a conjugate acid of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-) . It is also related to or classified as ultra-long-chain fatty acyl-CoA , unsaturated fatty acyl-CoA .


The molecule <smiles>CCCCCCCCCCCCCC\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\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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-heptadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . 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-)  .


The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=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>CCCCCCCC\C=C\CCCCCCCC(=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 octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3. It is also related to or classified as octadecenoyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCC\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>CCCCCCCCCCCC\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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-pentadecenoyl-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-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCC\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>CCCCC\C=C/C\C=C/CCCCC\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 an octadecatrienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA. It is also related to or classified as octadecatrienoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/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>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/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 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> <smiles>CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has the role of antineoplastic agent . It has the role of biomarker . It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor . It is also related to or classified as racemate .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as oleoyl. Its functional parent is oleic acid . It is a conjugate acid of 1,1'-dioleyl 2,2'-dilysocardiolipin(2-) . It is also related to or classified as 2,2'-dilysocardiolipin  .


The molecule <smiles>Brc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Br</smiles> <smiles>Brc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Br</smiles> is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8.  It is also related to or classified as organobromine compound  . It is also related to or classified as dibenzodioxine .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. Its functional parent is oleic acid . It is a conjugate acid of trioleoyl 2-monolysocardiolipin(2-) . It is also related to or classified as 2-monolysocardiolipin  .


The molecule <smiles>CCCCCC\C=C/CCCCC\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>CCCCCC\C=C/CCCCC\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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-)  . 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>COc1ccc2nc3[nH]nc(C)c3c(NCCOCCO)c2c1</smiles> <smiles>COc1ccc2nc3[nH]nc(C)c3c(NCCOCCO)c2c1</smiles> is A pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(2-hydroxyethoxy)ethyl]amino substituent at position 4. It has the role of antineoplastic agent . It is also related to or classified as primary alcohol  . It is also related to or classified as aromatic amine , aromatic ether , secondary amino compound , pyrazoloquinoline .


The molecule <smiles>[NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>[NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is an organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group. It is a conjugate acid of trovafloxacin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>Cl[Zr](Cl)(Cl)Cl</smiles> <smiles>Cl[Zr](Cl)(Cl)Cl</smiles> is A zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has the role of catalyst . It is also related to or classified as inorganic chloride , zirconium coordination entity .


The molecule <smiles>CCCCCCCCCCCCC[C@H](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@H](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 (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a conjugate acid of (2S)-2-methylpentadecanoyl-CoA(4-) . It is also related to or classified as (2S)-2-methylacyl-CoA  . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .


The molecule <smiles>Cl.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> <smiles>Cl.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> is A hydrochloride obtained by combining equimolar amounts of tropisetron and hydrogen chloride. It has the role of trypanocidal drug . It has the role of nicotinic acetylcholine receptor agonist . It has the role of serotonergic antagonist . It has the role of immunomodulator . It has the role of antiemetic . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>CS(O)(=O)=O.N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>CS(O)(=O)=O.N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A methanesulfonate (mesylate) salt prepared from equimolar amounts of trovafloxacin and methanesulfonic acid. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has the role of antimicrobial agent . It has the role of antibacterial drug . It has the role of hepatotoxic agent . It has the role of topoisomerase IV inhibitor . It has the role of DNA synthesis inhibitor . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>CCCCCCCC\C=C/CCCCC\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>CCCCCCCC\C=C/CCCCC\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 an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .


The molecule <smiles>NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively.   It is also related to or classified as organofluorine compound  . It is also related to or classified as monocarboxylic acid , amino acid , aminopyrrolidine , primary amino compound , tertiary amino compound , 1,8-naphthyridine derivative , quinolone antibiotic .


The molecule <smiles>COc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1OC</smiles> <smiles>COc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1OC</smiles> is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has the role of antineoplastic agent . It has the role of calcium channel blocker . It has the role of anti-asthmatic drug . It has the role of anti-allergic agent . It has the role of hepatoprotective agent . It has the role of aryl hydrocarbon receptor agonist . It has the role of nephroprotective agent . Its functional parent is anthranilic acid . It is also related to or classified as secondary carboxamide  . It is also related to or classified as cinnamamides , amidobenzoic acid , dimethoxybenzene .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCO</smiles> is A long-chain primary fatty alcohol that is (5Z,8Z,11Z,14Z)-icosatetraene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group. It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCCO</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCCO</smiles> is A long-chain primary fatty alcohol that is (8Z,11Z,14Z)-icosatriene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group. It is also related to or classified as long-chain primary fatty alcohol  .


The molecule <smiles>CC(=O)N[C@@H](CCN)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CCN)C(O)=O</smiles> is an N-acetyl-L-amino that is the N(2)-acetyl derivative of L-2,4-diaminobutyric acid. Its functional parent is L-2,4-diaminobutyric acid . It is also related to or classified as N-acetyl-L-amino acid .


The molecule <smiles>[NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> <smiles>[NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It is a conjugate acid of tosufloxacin . It is also related to or classified as racemate .


The molecule <smiles>NC(=O)CS(=O)C(c1ccccc1)c1ccccc1</smiles> <smiles>NC(=O)CS(=O)C(c1ccccc1)c1ccccc1</smiles> is A sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is also related to or classified as sulfoxide  . It is also related to or classified as monocarboxylic acid amide  .