The molecule <smiles>[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@](C)([C@H](C[C@@H](OC(=O)CC(C)C)[C@]11CO1)OC(C)=O)[C@@H](OC(C)=O)\C=C\C(=C)[C@@H]2Cl</smiles> <smiles>[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@](C)([C@H](C[C@@H](OC(=O)CC(C)C)[C@]11CO1)OC(C)=O)[C@@H](OC(C)=O)\C=C\C(=C)[C@@H]2Cl</smiles> is Gemmacolide I, (rel)-. It has the role of metabolite . It is also related to or classified as fatty acid ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@](C)([C@H](C[C@@H](OC(C)=O)[C@]11CO1)OC(C)=O)[C@@H](OC(C)=O)\C=C\C(=C)[C@@H]2Cl</smiles> <smiles>[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@](C)([C@H](C[C@@H](OC(C)=O)[C@]11CO1)OC(C)=O)[C@@H](OC(C)=O)\C=C\C(=C)[C@@H]2Cl</smiles> is Gemmacolide H, (rel)-. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>N1(C=2C(=CC=CC2)C)C(C3=C(C=CC=C3)N=C1C)=O</smiles> <smiles>N1(C=2C(=CC=CC2)C)C(C3=C(C=CC=C3)N=C1C)=O</smiles> is A member of the class of quinazolines that is quinazolin-4-one substituted at positions 2 and 3 by methyl and  o-tolyl groups respectively. A depressant that increases the activity of the GABA receptors in the brain and nervous system, it is used as a sedative and hypnotic medication. It became popular as a recreational drug and club drug in the late 1960s and 1970s. It has the role of sedative . It has the role of GABA agonist . It is also related to or classified as quinazolines .


The molecule <smiles>[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@@H](OC(C)=O)\C=C\C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]11CO1</smiles> <smiles>[H][C@@]12OC(=O)[C@H](C)[C@@]1(O)[C@@H](OC(C)=O)[C@]1([H])[C@@](C)([C@@H](OC(C)=O)\C=C\C(=C)[C@@H]2Cl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]11CO1</smiles> is Gemmacolide G, (rel)-. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>COc1ccc(cc1)\C=C([N+]#[C-])\C(=C\c1ccc(OS(O)(=O)=O)cc1)[N+]#[C-]</smiles> <smiles>COc1ccc(cc1)\C=C([N+]#[C-])\C(=C\c1ccc(OS(O)(=O)=O)cc1)[N+]#[C-]</smiles> is an aryl sulfate that is phenyl hydrogen sulfate substituted by a (1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dien-1-yl group at position 4. An Aspergillus metabolite isolated from   Aspergillus and Aspergillus fumigatus. It has the role of Aspergillus metabolite . It is also related to or classified as isocyanide  . It is also related to or classified as aromatic ether , aryl sulfate .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>COc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(O)cc1</smiles> <smiles>COc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(O)cc1</smiles> is N,N'-((1Z,3Z)-1-(4-hydroxyphenyl)-4-(4-methoxyphenyl)buta-1,3-diene-2,3-diyl)diformamide. It has the role of Aspergillus metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>Oc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(O)cc1</smiles> is N,N'-((1Z,3Z)-1,4-bis(4-hydroxyphenyl)buta-1,3-diene-2,3-diyl)diformamide. It has the role of Aspergillus metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>COc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(OC)cc1</smiles> <smiles>COc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(OC)cc1</smiles> is N,N'-((1Z,3Z)-1,4-bis(4-methoxyphenyl)buta-1,3-diene-2,3-diyl)diformamide. It has the role of Aspergillus metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 25 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>COc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(OS(O)(=O)=O)cc1</smiles> <smiles>COc1ccc(cc1)\C=C(NC=O)\C(NC=O)=C\c1ccc(OS(O)(=O)=O)cc1</smiles> is Fumiformamide. It has the role of Aspergillus metabolite . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C</smiles> <smiles>C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C</smiles> is an alkaloid isolated from Aspergillus aculeatus. It has the role of Aspergillus metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as dicarboximide  . It is also related to or classified as azaspiro compound .


The molecule <smiles>CC1(C)C[C@]2(C)COC(=O)[C@H]3OC(=O)[C@]4(O)CC[C@@H]1C234</smiles> <smiles>CC1(C)C[C@]2(C)COC(=O)[C@H]3OC(=O)[C@]4(O)CC[C@@H]1C234</smiles> is A sesquiterpene lactone isolated from Aspergillus aculeatus. It has the role of Aspergillus metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as sesquiterpene lactone , organic heterotetracyclic compound .


The molecule <smiles>[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](Cc3ccccc3)NC(=O)[C@]11OC(=O)O\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\[C@@H]21</smiles> <smiles>[H][C@@]12O[C@]1(C)[C@@H](C)[C@@]1([H])[C@H](Cc3ccccc3)NC(=O)[C@]11OC(=O)O\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\[C@@H]21</smiles> is Cytochalasin E. It has the role of metabolite . It is also related to or classified as cytochalasan alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C(O)=C1[C@](C)(CO)CC[C@@H](O)[C@]21C)C=C</smiles> <smiles>C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C(O)=C1[C@](C)(CO)CC[C@@H](O)[C@]21C)C=C</smiles> is Libertellenone C. It has the role of metabolite . It is also related to or classified as tricyclic diterpenoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>[H][C@]12CC[C@@](C)(C(O)=O)C3=C(O)C(=O)C4=C[C@@](C)(CC(=O)[C@@]4(O)[C@]13C2)C=C</smiles> <smiles>[H][C@]12CC[C@@](C)(C(O)=O)C3=C(O)C(=O)C4=C[C@@](C)(CC(=O)[C@@]4(O)[C@]13C2)C=C</smiles> is Myrocin A. It has the role of metabolite . It is also related to or classified as tertiary alcohol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>Cc1c(O)cc(O)c2c1c(C)c(CO)oc2=O</smiles> <smiles>Cc1c(O)cc(O)c2c1c(C)c(CO)oc2=O</smiles> is Decarboxyhydroxycitrinone. It has the role of metabolite . It is also related to or classified as isocoumarins .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)CO1)C=C</smiles> <smiles>C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)CO1)C=C</smiles> is Libertellenone F. It has the role of metabolite . It is also related to or classified as dihydrofuran .


The molecule <smiles>C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)[C@@H](O)O1)C=C</smiles> <smiles>C[C@@]1(CC[C@@]2(O)C(=C1)C(=O)C1=C3[C@@](C)(CC[C@@H](O)[C@]23C)[C@@H](O)O1)C=C</smiles> is Libertellenone E. It has the role of metabolite . It is also related to or classified as dihydrofuran .


The molecule <smiles>[H][C@@]12CC[C@]3(C)C(=O)O[C@]4([H])[C@H](O)C5=C[C@](C)(CC(=O)[C@]5(O)[C@]1(C2)[C@]34[H])C=C</smiles> <smiles>[H][C@@]12CC[C@]3(C)C(=O)O[C@]4([H])[C@H](O)C5=C[C@](C)(CC(=O)[C@]5(O)[C@]1(C2)[C@]34[H])C=C</smiles> is Myrocin D. It has the role of metabolite . It is also related to or classified as gamma-lactone  .


The molecule <smiles>CC1=C(O)C=C(O)C2=C1COC2=O</smiles> <smiles>CC1=C(O)C=C(O)C2=C1COC2=O</smiles> is A member of the class of 2-benzofurans that is 1,3-dihydro-2-benzofuran substituted by oxo, methyl, hydroxy and hydroxy groups at positions 1,4,5, and 7, respectively. It is a natural product found in several genera of fungi including Eurotium repens. It has the role of impurity . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is also related to or classified as phenols  . It is also related to or classified as gamma-lactone  . It is also related to or classified as 2-benzofurans .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>C[C@@H]1NC(=O)[C@H](CC2=C(NC3=C(CC=C(C)C)C=C(CC=C(C)C)C=C23)C(C)(C)C=C)NC1=O</smiles> <smiles>C[C@@H]1NC(=O)[C@H](CC2=C(NC3=C(CC=C(C)C)C=C(CC=C(C)C)C=C23)C(C)(C)C=C)NC1=O</smiles> is an indole alkaloid with formula C29H39N3O2. It is a fungal metabolite found in several Aspergillus species. It has the role of marine metabolite . It has the role of plant metabolite . It has the role of Aspergillus metabolite .   It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , indole alkaloid , olefinic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is A N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>C\C=C\C=C\C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> <smiles>C\C=C\C=C\C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> is Auroglaucin. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>CCC\C=C\C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> <smiles>CCC\C=C\C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> is Dihydroauroglaucin. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>CCCCC\C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> <smiles>CCCCC\C=C\c1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> is Tetrahydroauroglaucin. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> <smiles>CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O</smiles> is Flavoglaucin. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>CCCCC\C=C\c1c(O)cc(CC=C(C)C)c2OC(O)Cc12</smiles> <smiles>CCCCC\C=C\c1c(O)cc(CC=C(C)C)c2OC(O)Cc12</smiles> is (E)-4-(hept-1-enyl)-7-(3-methylbut-2-enyl)-2,3-dihydrobenzofuran-2,5-diol. It has the role of metabolite . It is also related to or classified as benzofurans .


The molecule <smiles>CCCCC\C=C\c1c(O)cc(CC=C(C)C)c(O)c1CO</smiles> <smiles>CCCCC\C=C\c1c(O)cc(CC=C(C)C)c(O)c1CO</smiles> is (E)-2-(hept-1-enyl)-3-(hydroxymethyl)-5-(3-methylbut-2-enyl)benzene-1,4-diol. It has the role of metabolite . It is also related to or classified as hydroquinones  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)[C@@](C)(C\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)[C@@](C)(C\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O)OC(C)=O</smiles> is Euphosalicin. It has the role of plant metabolite .   It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as pyridines , carbobicyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>[H][C@]12O[C@]1([H])C(C)(C)[C@]1([H])OC(=O)CC[C@](O)([C@H](OC(=O)C(C)C)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](C)(C[C@]1(OC(C)=O)C(=O)[C@@H]2C)OC(C)=O</smiles> <smiles>[H][C@]12O[C@]1([H])C(C)(C)[C@]1([H])OC(=O)CC[C@](O)([C@H](OC(=O)C(C)C)[C@H]1OC(C)=O)[C@H](OC(C)=O)[C@@]1([H])[C@@H](OC(C)=O)[C@@](C)(C[C@]1(OC(C)=O)C(=O)[C@@H]2C)OC(C)=O</smiles> is Salicinolide. It has the role of metabolite . It is also related to or classified as macrolide  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> is 2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. Its functional parent is 15-methylhexadecasphing-4-enine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine  .


The molecule <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@@H](C[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O)OC(=O)c1cccnc1</smiles> <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@@H](C[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O)OC(=O)c1cccnc1</smiles> is Esulatin M, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)OC(=O)C(C)C</smiles> <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O)OC(=O)C(C)C</smiles> is Esulatin L, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](C[C@@H](OC(=O)c3cccnc3)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> is Esulatin K, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)C(=O)C[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)C(=O)C[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Esulatin J, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](CC(=O)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1ccccc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@@]12[C@@H](OC(C)=O)C(=C)[C@@H](CC(=O)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]1(C[C@@](C)(OC(=O)c1ccccc1)[C@@H]2OC(C)=O)OC(C)=O)OC(C)=O</smiles> is Esulatin I, (rel)-. It has the role of metabolite . It is also related to or classified as diterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. Its functional parent is 15-methylhexadecaphytosphingosine . It is also related to or classified as N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine  .


The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@]3([C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-coronaridine. It is a conjugate acid of a (-)-coronaridine.


The molecule <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23</smiles> <smiles>[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23</smiles> is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of platelet aggregation inhibitor . It has the role of apoptosis inducer . It has the role of topoisomerase inhibitor . It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as aporphine alkaloid , aromatic ether , organic heteropentacyclic compound , secondary amino compound .


The molecule <smiles>CC1=CC[C@H](C([C@]12CC[C@H](C2)C(=O)C)(C)C)Br</smiles> is a spirocyclic sesquiterpenoid that is isolated from the red alga Laurencia glandulifera. It has a role as an algal metabolite. It is a sesquiterpenoid, a methyl ketone, a spiro compound, an organobromine compound and an olefinic compound.


The molecule <smiles>CC(C)=CCC\C(C)=C\CN1c2cc(ccc2Nc2c1cc(cc2C(O)=O)C(=O)c1ccccc1)C(=O)c1ccccc1</smiles> <smiles>CC(C)=CCC\C(C)=C\CN1c2cc(ccc2Nc2c1cc(cc2C(O)=O)C(=O)c1ccccc1)C(=O)c1ccccc1</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine-1-carboxylic acid substituted by benzoyl groups at positions 3 and 7 and a geranyl moiety at position 5. It is isolated from the mycelium of Streptomyces prunicolor and acts as a free radical scavenger. It has the role of metabolite . It has the role of radical scavenger .   It is also related to or classified as diketone  . It is also related to or classified as dioxo monocarboxylic acid , phenazines , aromatic ketone .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino trisaccharide comprising N-acetyl-D-galactose having a beta-D-galactosyl residue at the 3-position and a N-acetyl-beta-D-glucosaminyl residue at the 6-position. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> <smiles>CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O</smiles> is A dipeptide isolated from the cultures of Streptomyces tanashiensis. It has the role of bacterial metabolite . It has the role of EC 3.4.24.11 (neprilysin) inhibitor . It has the role of EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor .  It is also related to or classified as dipeptide  . It is also related to or classified as deoxyaldohexose phosphate .


The molecule <smiles>O=C1C(=NCC2=CC=CC=C2)C(=CC([C@]1(O)C)=O)C</smiles> <smiles>O=C1C(=NCC2=CC=CC=C2)C(=CC([C@]1(O)C)=O)C</smiles> is Talaroenamine B.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .


The molecule <smiles>CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)O)CC)C</smiles> is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an organic hydroxy compound and a member of benzenes.


The molecule <smiles>COc1cc(CC=C)ccc1OC(C)=O</smiles> <smiles>COc1cc(CC=C)ccc1OC(C)=O</smiles> is Acetyleugenol. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=O)N</smiles> is a dipeptide composed of L-asparagine and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-aspartic acid.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C=[N+](/O)\\[O-]</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of 3-(2-nitroethyl)indole. It is an aci-nitro compound and a member of indoles.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-D-galactosamine. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>COC1=CC=CC(=C1)CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1R,5S)-6-[(3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(O)c3oc4cc(O)cc(O)c4c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(O)c3oc4cc(O)cc(O)c4c(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside that is bellidin in which a beta-D-glucopyranosyl residue is attached at position O-8. A natural product found particularly in Gentiana campestris and Gentiana germanica. It has the role of metabolite . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is bellidin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as xanthones .


The molecule <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(C(C=C)(C)C)C=CC7C6C5)C)C)O2</smiles> <smiles>O1[C@H](C(=C)C)[C@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=C(C(C=C)(C)C)C=CC7C6C5)C)C)O2</smiles> is Sulpinine A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=C(NC=N1)CC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion. It is a conjugate base of a histidine. It is a conjugate acid of a histidinate(2-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a beta-D-glucosiduronic acid, an aromatic ether, a 17beta-hydroxy steroid and a steroid glucosiduronic acid. It derives from a 2-methoxy-17beta-estradiol. It is a conjugate acid of a 2-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>[H]C(Cl)(Cl)Br</smiles> <smiles>[H]C(Cl)(Cl)Br</smiles> is A halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water. It has the role of reagent . It has the role of environmental contaminant . It is also related to or classified as halomethane  .


The molecule <smiles>C1=CC(=CC(=C1)S(=O)(=O)[O-])NC2=NC(=NC(=N2)N)Cl</smiles> is the arenesulfonate formed from 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine by loss of a proton from the 3-sulfoanilino moiety. It is an arenesulfonate oxoanion and a diamino-1,3,5-triazine. It is a conjugate base of a 2-amino-6-chloro-4-(3-sulfoanilino)-1,3,5-triazine.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)OC(O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A amino tetrasaccharide comprising D-GalNAc having a beta-D-GlcNAc residue at the 6-position and a alpha-Neu5Ac-(2->3)-beta-D-Gal residue at the 3-position. It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>COc1cc(O)c2c(c1)oc1[C@H](O)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1[C@H](O)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O</smiles> is A xanthone glycoside that is the 1,2,3,4-tetrahydro derivaive of swertianolin (the S,4R-stereoisomer). It is isolated from Swertia japonica and shows hepatoprotective properties. It has the role of hepatoprotective agent . It has the role of plant metabolite . Its functional parent is swertianolin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic ether , monosaccharide derivative , xanthone glycoside .


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is (2S,3S)-1-acetyl-3-[4-(1-cyclopentenyl)phenyl]-2-(hydroxymethyl)-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](O)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@H]1C(OC9(C)C)(C)C</smiles> <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](O)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@H]1C(OC9(C)C)(C)C</smiles> is 31-Epilolitrem N. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1N[C@H](C(=O)N2C1=CC=3C4=C(C=C(OC)C=C4)NC3C(C=C2)(C)C)C</smiles> <smiles>O=C1N[C@H](C(=O)N2C1=CC=3C4=C(C=C(OC)C=C4)NC3C(C=C2)(C)C)C</smiles> is Cycloechinulin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C=CN=C1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4. It is a tautomer of a 2H-pyrrole and a 1H-pyrrole.


The molecule <smiles>CCC[NH+]1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC</smiles> is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of a pergolide.


The molecule <smiles>C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O</smiles> <smiles>C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=[C@]=C1C(C)(C)C[C@H](O)C[C@@]1(C)O</smiles> is (3S,5R,6R)-3,5-dihydroxy-6,7-didehydro-5,6-dihydro-12'-apo-beta-caroten-12'-al. It is also related to or classified as allenes  . It is also related to or classified as 12'-apo-carotenal  .


The molecule <smiles>CC1=C(C(=CC=C1)O)C(=O)O</smiles> is a monohydroxybenzoic acid that is salicylic acid in which the hydrogen ortho to the carboxylic acid group is substituted by a methyl group. It has a role as a Penicillium metabolite and a plant metabolite. It derives from a salicylic acid. It is a conjugate acid of a 6-methylsalicylate.


The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1c2=O</smiles> is A xanthone that is bellidifolin in which a beta-Dglucopyranosyl residue is attached at position O-8 via a glycosidic linkage. It is isolated particularly from Gentiana campestris and Gentiana germanica. It has the role of antioxidant . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . Its functional parent is bellidifolin . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic ether , monosaccharide derivative , xanthone glycoside .


The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> <smiles>C1CCN2[C@H](CN(C1)C(=O)CN3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8S,9S,10S)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C(C#CC(=C)CC/C=C(/C(=O)O)\C)=C[C@@H](OC(=O)C)[C@@H]([C@H]1OC(=O)/C(=C/CCC(C#CC2=C[C@@H](OC(=O)C)[C@H]3[C@@H]([C@H]2O)O3)=C)/C)O</smiles> <smiles>O=C1C(C#CC(=C)CC/C=C(/C(=O)O)\C)=C[C@@H](OC(=O)C)[C@@H]([C@H]1OC(=O)/C(=C/CCC(C#CC2=C[C@@H](OC(=O)C)[C@H]3[C@@H]([C@H]2O)O3)=C)/C)O</smiles> is Tricholomenyn D. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosyl glycoside consisting of alpha-D-glucopyranose and alpha-D-xylopyranose residues joined by a (1<->1) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is alpha-D-xylose . It is also related to or classified as glycosyl glycoside .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a D-galactosyl-N-acylsphingosine having a sulfo group at the 3-position on the galactose ring and palmitoyl as the N-acyl group. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.


The molecule <smiles>CC1(C)C2CCC1(C)C(=O)C2=O</smiles> <smiles>CC1(C)C2CCC1(C)C(=O)C2=O</smiles> is A bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is also related to or classified as bornane monoterpenoid , carbobicyclic compound .


The molecule <smiles>OC(=O)[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC)C)C</smiles> <smiles>OC(=O)[C@H](C[C@H](CCCCCCCCCCCCCCCCCCC)C)C</smiles> is Mycosanoic  acid (C25). It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,15E,17S)-17-hydroperoxydocosapentaenoic acid.


The molecule <smiles>CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC6CC(=O)OC6c5c(n12)c34</smiles> <smiles>CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC6CC(=O)OC6c5c(n12)c34</smiles> is an organic heterohexacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as gamma-lactone  .  It is also related to or classified as enone  . It is also related to or classified as cyclic ether , organonitrogen heterocyclic compound , organic heterohexacyclic compound , aromatic ketone .


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


The molecule <smiles>COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@H](NC2=O)C4=CC=CC=C4)N=N3</smiles> <smiles>COC1=CC=C(C=C1)C[C@@H]2CCN3C=C(COC[C@H](NC2=O)C4=CC=CC=C4)N=N3</smiles> is (4R,7R)-4-[(4-methoxyphenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid and hydroxyaldehyde that is erythrodiol in which the primary hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is found in grapes and olives. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a hydroxyaldehyde. It derives from an erythrodiol. It derives from a hydride of an oleanane.


The molecule <smiles>O=C1O[C@@](C(=O)OC)(CC2=CC=CC=C2)OC1=CC3=CC=CC=C3</smiles> <smiles>O=C1O[C@@](C(=O)OC)(CC2=CC=CC=C2)OC1=CC3=CC=CC=C3</smiles> is Phenguignardic acid methyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>N=[N-]</smiles> is a nitrogen hydride. It is a conjugate base of a diazene. It is a conjugate acid of a dinitride(2-).


The molecule <smiles>CC(C)C1=CC[C@]2([C@@H](CC[C@]([C@@H]2C1)(C)O)O)C</smiles> is a carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by hydroxy groups at positions 1 and 4, an isoopropyl group at position 7, and by methyl groups at positions 1 and 4a (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid plant metabolite. It has a role as a plant metabolite. It is a tertiary alcohol, a secondary alcohol, a carbobicyclic compound, a sesquiterpenoid and a member of octahydronaphthalenes.


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is the alpha-anomer of GDP-D-mannose. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of GDP-alpha-D-mannose(2-) . It is also related to or classified as GDP-D-mannose  .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosapentaenoate and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid.


The molecule <smiles>CC(=C)C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methylbut-3-en-1-yl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol.


The molecule <smiles>CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC(CC(O)=O)Cc5c(n12)c34</smiles> <smiles>CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC(CC(O)=O)Cc5c(n12)c34</smiles> is an organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antineoplastic agent . It is also related to or classified as phenols  . It is also related to or classified as secondary alcohol  .     It is also related to or classified as enone  . It is also related to or classified as oxo monocarboxylic acid , cyclic ether , organonitrogen heterocyclic compound , organic heteropentacyclic compound , aromatic ketone .


The molecule <smiles>Cl.O=C1NC=2C(=O)C(=C(NCCN(C)C)C(C2)=O)CC(CC(OC)C(O)C(C=C(C(C(C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> <smiles>Cl.O=C1NC=2C(=O)C(=C(NCCN(C)C)C(C2)=O)CC(CC(OC)C(O)C(C=C(C(C(C=CC=C1C)OC)OC(=O)N)C)C)C</smiles> is 17-DMAG hydrochloride. It is also related to or classified as enamine  . It is also related to or classified as enone  .


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 tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as hydrogen donor  . It is also related to or classified as ribonucleoside triphosphate oxoanion .


The molecule <smiles>CNC(=O)Oc1cccc2CC(C)(C)Oc12</smiles> <smiles>CNC(=O)Oc1cccc2CC(C)(C)Oc12</smiles> is carbofuran. It has the role of acaricide . It has the role of nematicide . It has the role of agrochemical . It has the role of avicide . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of carbamate insecticide . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as carbamate ester , 1-benzofurans .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a sphingomyelin 34:0 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and phytosphingosine respectively. It is a sphingomyelin 34:0 and a N-acylphytosphingosine-1-phosphocholine. It derives from a hexadecanoic acid and a phytosphingosine.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion that is the dianion of 2'-deoxy-2-hydroxyadenosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It is a conjugate base of a 2-hydroxy-dAMP.


The molecule <smiles>[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CO</smiles> is d-glycero-D-manno-heptose 1-phosphate(2-) with alpha-configuration at the anomeric carbon atom. It is also related to or classified as D-glycero-D-manno-heptose 1-phosphate(2-)  .


The molecule <smiles>Cc1cc(O)cc2OC3(C)Cc4cc5c(C(=O)c6c(O)cc(O)cc6C5(C)C)c(O)c4C(O3)c12</smiles> <smiles>Cc1cc(O)cc2OC3(C)Cc4cc5c(C(=O)c6c(O)cc(O)cc6C5(C)C)c(O)c4C(O3)c12</smiles> is an organic heterohexacyclic compound that is 6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one substituted by hydroxy groups at positions 3, 11, 13 and 15, methyl groups at positions 1 and 4 and geminal methyl groups at position 9 respectively. It is isolated from the fermentation broth of Streptomyces violaceusniger and exhibits moderate antibacterial activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of antibacterial agent . It is also related to or classified as polyphenol , bridged compound , oxacycle , cyclic ketone , organic heterohexacyclic compound .


The molecule <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1[C@@H](CC)C)CCC2</smiles> <smiles>O=C1N2[C@@H](C(=O)N[C@@H]1[C@@H](CC)C)CCC2</smiles> is Cyclo(D)-Pro-(D)-Ile. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and a pentapeptide.


The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is 7-hydroxynaphthalene-1,3-disulfonic acid substituted at position 8 by a [4-(phenyldiazenyl)phenyl]diazenyl group. The disodium salt is the biological stain 'woodstain scarlet'. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols and a naphthalenesulfonic acid. It is a conjugate acid of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.


The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl</smiles> is a organochlorine compound comprising acetic acid having two 4-chlorophenyl substituents attached at the 2-position. It is a monocarboxylic acid and a member of monochlorobenzenes. It derives from an acetic acid.


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin S. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a tautomer of an aclacinomycin S.


The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from equimolar amounts of tenofovir disoproxil and fumaric acid. It is used in combination therapy for the treatment of HIV infection. It has a role as a prodrug, a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It contains a tenofovir disoproxil.


The molecule <smiles>COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O</smiles> <smiles>COc1ccc2c(c1)n(CC=C(C)C)c1occc1c2=O</smiles> is A quinoline alkaloid that is furo[2,3-b]quinolin-4-one bearing additional 3,3-dimethylallyl and methoxy substituents at positions 9 and 7 respectively. It has the role of plant metabolite . It is also related to or classified as quinoline alkaloid , aromatic ether , olefinic compound , furoquinoline .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC</smiles> is A glycodihydroceramide having alpha-D-galactosyl component and the ceramide N-acyl group specified as tetradecanoyl. It is also related to or classified as glycodihydroceramide  .


The molecule <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O</smiles> is an L-lyxofuranonse that has beta configuration at the carbon bearing the anomeric hydroxy group. It is also related to or classified as L-lyxofuranose  .


The molecule <smiles>Oc1ccc(cc1O)\C=C1/C=C(OC1=O)c1ccc(O)c(O)c1</smiles> <smiles>Oc1ccc(cc1O)\C=C1/C=C(OC1=O)c1ccc(O)c(O)c1</smiles> is A butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of tyrosine kinase inhibitor .  It is also related to or classified as butenolide  . It is also related to or classified as polyphenol .


The molecule <smiles>CC1=C(C2=CC=CC=C2N1)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 2-methyl-L-tryptophan; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan.


The molecule <smiles>O=C(NC1=C(OC)C2=C(OC)C=C(CC(OC(=O)C)CC(=O)OCC)C=C2C(=C1)OC)NC3=C(OC)C4=C(OC)C=C(CC(OC(=O)C)CC(=O)OCC)C(=C4C=C3)OC</smiles> <smiles>O=C(NC1=C(OC)C2=C(OC)C=C(CC(OC(=O)C)CC(=O)OCC)C=C2C(=C1)OC)NC3=C(OC)C4=C(OC)C=C(CC(OC(=O)C)CC(=O)OCC)C(=C4C=C3)OC</smiles> is Hualyzin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O1C(C=CC1C(C(O)=O)Cl)=O</smiles> <smiles>O1C(C=CC1C(C(O)=O)Cl)=O</smiles> is A 5-oxo-2-furylacetic acid that is muconolactone substituted at position 5 by a chloro group. It has the role of bacterial xenobiotic metabolite . Its functional parent is 5-oxo-2,5-dihydro-2-furylacetic acid . It is a conjugate acid of 5-chloromuconolactone(1-) . It is also related to or classified as 5-oxo-2-furylacetic acid , chlorocarboxylic acid .


The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)[O-].[Na+]</smiles> is an organic sodium salt consisting of equimolar amounts of naproxen(1-) anions and sodium anions. It has a role as a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic and a non-steroidal anti-inflammatory drug. It contains a naproxen(1-).


The molecule <smiles>[H][C@@]1(O[C@@](O)(CO)C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](O)(CO)C[C@@H](O[C@@]2(C[C@@H](O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)[C@H](O)CO</smiles> is A disaccharide comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranose (Kdo-CH2OH) having a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl (Kdo) residue attached at the 4-position. It is also related to or classified as disaccharide  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O</smiles> <smiles>COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O</smiles> is A dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a methoxy group at position 2. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal and cytotoxic activities. It has the role of metabolite . It has the role of antifungal agent . It has the role of antimalarial . It has the role of antimycobacterial drug . It is also related to or classified as p-quinones , aromatic ether , dibenzooxepine .


The molecule <smiles>CCC(=O)CC([O-])=O</smiles> <smiles>CCC(=O)CC([O-])=O</smiles> is 3-oxopentanoate. It is also related to or classified as 3-oxo fatty acid anion  . It is also related to or classified as oxopentanoates  .


The molecule <smiles>C1=CC=C(C=C1)[N+]2=C3C=C(C4=C(C3=NC5=CC=CC=C52)C=CC(=C4)S(=O)(=O)[O-])NC6=CC=C(C=C6)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 7-phenyl-5-(4-sulfonatoanilino)benzo[a]phenazin-7-ium-3-sulfonate as the couterion. It has a role as a histological dye. It contains an azocarmine G(1-).


The molecule <smiles>CC(CNC(=S)S)NC(=S)S</smiles> is a member of the class or dithiocarbamic acids resulting from the formal addition of a molecule of carbon disulfide to each of the nitrogens of propylenediamine. It derives from a propylenediamine. It is a conjugate acid of a propylene 1,2-bis(dithiocarbamate).


The molecule <smiles>ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O</smiles> <smiles>ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O</smiles> is A dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has the role of antifungal agrochemical .   It is also related to or classified as organochlorine compound  . It is also related to or classified as isoindoles , organosulfur compound , phthalimide fungicide .


The molecule <smiles>COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O</smiles> <smiles>COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O</smiles> is A dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has the role of metabolite . It has the role of antifungal agent . It has the role of antimalarial . It has the role of cyclooxygenase 2 inhibitor . It has the role of antimycobacterial drug . It has the role of anti-inflammatory agent .  It is also related to or classified as phenols  . It is also related to or classified as p-quinones , aromatic ether , dibenzooxepine .


The molecule <smiles>[H][C@]1(C[C@@H](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)C=C(O1)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@]1(C[C@@H](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)C=C(O1)C(O)=O)[C@H](O)CO</smiles> is A carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid . It is also related to or classified as carbohydrate acid .


The molecule <smiles>O=C1NC=C(C2=CC=C(O)C=C2)C3=C1C(=O)[C@H]4[C@H](C=CC)[C@H]5C[C@@H](C)CC[C@@H]5[C@]([C@@H]4O3)(O)C</smiles> <smiles>O=C1NC=C(C2=CC=C(O)C=C2)C3=C1C(=O)[C@H]4[C@H](C=CC)[C@H]5C[C@@H](C)CC[C@@H]5[C@]([C@@H]4O3)(O)C</smiles> is Campyridone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> is [(8S,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.


The molecule <smiles>O=C1N2C(C(=CCO)OC2C1)C(=O)[O-].[Li+]</smiles> <smiles>O=C1N2C(C(=CCO)OC2C1)C(=O)[O-].[Li+]</smiles> is Clavulanate Lithium. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C)[C@@]1(CC[C@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O)O)C)O</smiles> is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries hydroxy substituents at position 1, 6 and 7 and a double bond between C-4 and C-14. It has been isolated from the aerial parts of Tephrosia candida. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CC1=C(C(=CC=C1)C)OCC(C)N</smiles> is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has a role as an anti-arrhythmia drug. It is an aromatic ether and a primary amino compound.


The molecule <smiles>[H][C@]1(CC=C[C@@](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)(O1)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@]1(CC=C[C@@](OC[C@@H](O)[C@@]2([H])O[C@](O)(C[C@@H](O)[C@H]2O)C(O)=O)(O1)C(O)=O)[C@H](O)CO</smiles> is A disaccharide comprising an alpha-3,4-dehydro-3,4,5-trideoxy-Kdo residue joined via a (2->8)-linkage to 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo). It is also related to or classified as disaccharide  .


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> is A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one.  It is also related to or classified as sterol ester  . It is also related to or classified as hemisuccinate , 20-oxo steroid , dicarboxylic acid monoester .


The molecule <smiles>COc1c(O)c(C)c(OC)c2Oc3cccc(O)c3CCc12</smiles> <smiles>COc1c(O)c(C)c(OC)c2Oc3cccc(O)c3CCc12</smiles> is A dibenzooxepine that is  10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has the role of metabolite . It has the role of antifungal agent . It has the role of antimalarial . It has the role of cyclooxygenase 2 inhibitor . It has the role of antimycobacterial drug . It has the role of anti-inflammatory agent . It is also related to or classified as polyphenol , aromatic ether , dibenzooxepine .


The molecule <smiles>O=C1N[C@H](C(=O)NC1=C)[C@H]([C@]2(O)C(=O)N(C)C3=C2C=CC=C3)C</smiles> <smiles>O=C1N[C@H](C(=O)NC1=C)[C@H]([C@]2(O)C(=O)N(C)C3=C2C=CC=C3)C</smiles> is Maremycin D2. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)OC)C</smiles> is a diterpenoid that is phenanthrene substituted by a methoxy group at position 6, methyl groups at position 1 and 2 and an isopropyl group at position 7. A norabietane derivative, it is isolated from the roots of Salvia multicaulis and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a diterpenoid, a member of phenanthrenes and an aromatic ether.


The molecule <smiles>CC[C@H](C)[C@H](C(=O)[O-])O</smiles> is the conjugate base of (2R,3S)-2-hydroxy-3-methylpentanoic acid. It derives from a valerate. It is a conjugate base of a (2R,3S)-2-hydroxy-3-methylpentanoic acid.


The molecule <smiles>C1=CC(=C(C=C1CC(=O)O)Cl)O</smiles> is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-chloro-4-hydroxyphenyl group. It is a major chlorinated metabolite of chlorotyrosine. It has a role as a mammalian metabolite. It is a hydroxy monocarboxylic acid, a member of phenols and a member of monochlorobenzenes. It derives from an acetic acid.


The molecule <smiles>CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C</smiles> is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.


The molecule <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@@H](O)CO</smiles> is A ketoaldonic acid comprising a 3-deoxyoctulosonic acid having beta-L-gulo-configuration. It is also related to or classified as ketoaldonic acid .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-cyclohexyl-3-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COc1c(C)c(O)cc2C=Cc3c(O)c(CC=C(C)C)ccc3Oc12</smiles> <smiles>COc1c(C)c(O)cc2C=Cc3c(O)c(CC=C(C)C)ccc3Oc12</smiles> is A dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has the role of metabolite . It has the role of antimycobacterial drug . It is also related to or classified as polyphenol , aromatic ether , dibenzooxepine .


The molecule <smiles>O=C1OC(C=CC(=CC(CC=CC(=CC(C(=O)C(C(O)C(CC(=CC(=O)O)C)C)C)CO)C)C)CC)C(C)C=C1</smiles> <smiles>O=C1OC(C=CC(=CC(CC=CC(=CC(C(=O)C(C(O)C(CC(=CC(=O)O)C)C)C)CO)C)C)CC)C(C)C=C1</smiles> is Kazusamycin A. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)CO)N</smiles> is a pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has a role as a marine metabolite, a neurotoxin, a toxin, a bacterial metabolite and a xenobiotic. It is a pyrrolopurine, a member of guanidines, a ketone hydrate, a primary alcohol and an alkaloid.


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is (2S,3S)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O</smiles> is an organic sodium salt that is the sodium salt of cefamandole. It has the role of antibacterial drug . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(CCCCCCCCCC(=O)[O-])CCCCCCCCCO</smiles> is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 20-hydroxyicosanoic acid. The major species at pH 7.3. It is a conjugate base of a 20-hydroxyicosanoic acid.


The molecule <smiles>C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N[C@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide consisting of D-glutamic acid having an L-alanyl attached to its alpha-amino group. It is also related to or classified as dipeptide  .


The molecule <smiles>C(CS)C(=O)[O-]</smiles> is a fatty acid anion 3:0 that is the conjugate base of 3-mercaptopropanoic acid. It has a role as an algal metabolite. It is a conjugate base of a 3-mercaptopropanoic acid.


The molecule <smiles>Cc1c(O)c2Oc3cccc(O)c3C=Cc2c2C=CC(C)(C)Oc12</smiles> <smiles>Cc1c(O)c2Oc3cccc(O)c3C=Cc2c2C=CC(C)(C)Oc12</smiles> is an organic heterotetracyclic compound that is 3H-chromeno[6,5-b][1]benzoxepine substituted by geminal methyl groups at position 3, a single methyl group at position 5 and hydroxy groups at positions 6 and 11. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has the role of metabolite . It has the role of antimycobacterial drug . It is also related to or classified as polyphenol , cyclic ether , organic heterotetracyclic compound .


The molecule <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(O)C(C5O)N(C)C)C</smiles> <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(O)C(C5O)N(C)C)C</smiles> is Deacetylravidomycin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12</smiles> <smiles>Cl.CN(C)CCC=C1c2ccccc2C=Cc2ccccc12</smiles> is the hydrochloride salt of cyclobenzaprine. A centrally acting skeletal muscle relaxant, it is used in the symptomatic treatment of painful muscle spasm. It has the role of antidepressant . It has the role of muscle relaxant . It is also related to or classified as hydrochloride .


The molecule <smiles>O1[C@]2([C@@H](O)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\[C@H]4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H]</smiles> <smiles>O1[C@]2([C@@H](O)C[C@H]([C@]1(O)C(=O)C(=O)N3[C@@](CCCC3)(C(O[C@@H]([C@@H]([C@@H](O)CC(=O)[C@@H](C=C(C[C@@H](C[C@@H]2OC)C)C)CC=C)C)\C(=C\[C@H]4C[C@@H](OC)[C@H](O)CC4)\C)=O)[H])C)[H]</smiles> is 13-Demethyl tacrolimus. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


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)CCCCC(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)CCCCC(O)=O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. Its functional parent is hexanoyl-CoA . Its functional parent is adipic acid . It is a conjugate acid of adipoyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC</smiles> is the (S)-enantiomer of reticuline. It has a role as an EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor. It is a conjugate base of a (S)-reticulinium(1+). It is an enantiomer of a (R)-reticuline.


The molecule <smiles>CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC.Cl</smiles> is a hydrochloride obtained by combining ivabradine with one molar equivalent of hydrochloric acid. Used to treat patients with angina who have intolerance to beta blockers and/or heart failure. It has a role as a cardiotonic drug. It contains an ivabradine(1+).


The molecule <smiles>C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide consisting of L-glutamic acid having an L-alanyl attached to its alpha-amino group. It is also related to or classified as dipeptide  .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N</smiles> <smiles>[H][C@@]12CC[C@@]3([H])N1C(N[C@H](CCCCCCC)C2)=NC(C)=C3C(=O)OCCCCCCCCCC1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N</smiles> is A carboxylic ester obtained by the formal condensation of (2aR,7R,8aS)-7-heptyl-4-methyl-2,2a,6,7,8,8a-hexahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl 3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . It is also related to or classified as alkaloid  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as guanidines , pyrrolopyrimidine , triazaacenaphthylene , organic heterotricyclic compound .


The molecule <smiles>O=C1N2C(C(=O)NC1CC(C)C)CC(C2)O</smiles> <smiles>O=C1N2C(C(=O)NC1CC(C)C)CC(C2)O</smiles> is Cyclo(L-Leu-trans-4-hydroxy-L-Pro). Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](CO)NC(=O)C)[C@@H]([C@@H](COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COS(=O)(=O)O)O)O)O)O)NC(=O)C)O)O)O)O</smiles> is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate, an amino pentasaccharide and a member of acetamides.


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)c1ccccc1)C([O-])=O</smiles> is A cephalosporin carboxylate anion having (R)-mandelamido and N-methylthiotetrazole side-groups. It is also related to or classified as cephalosporin carboxylic acid anion .


The molecule <smiles>C=CCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a tricosenoic acid having a double bond at position 22. It has a role as a metabolite. It derives from a hydride of a tricosanoic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O</smiles> is tetraanion of UDP-N-acetyl-D-galactosamine 4,6-bissulfate arising from deprotonation of diphosphate and sulfate groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfate oxoanion. It is a conjugate base of an UDP-N-acetyl-D-galactosamine 4,6-bissulfate.


The molecule <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(O)=O)C(O)=O)C(O)=O</smiles> is A tripeptide comprising L-alanyl, gamma-D-glutamyl and meso-diaminopimelic acid residues in a linear sequence. It is a breakdown product of bacterial peptidoglycan and a NOD1 agonist. It has the role of NOD1 agonist . Its functional parent is gamma-D-glutamyl-meso-diaminopimelic acid . It is a conjugate acid of L-alanyl-gamma-D-glutamyl-meso-diaminopimelate(1-) . It is also related to or classified as tripeptide  .


The molecule <smiles>S(C[C@H]1O[C@@H](O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O</smiles> <smiles>S(C[C@H]1O[C@@H](O)[C@@H]([C@@H]1O)O)CC[C@H](N)C(=O)O</smiles> is an S-(5-deoxy-D-ribos-5-yl)-L-homocysteine in which the anomeric centre has beta-configuration. It has the role of Escherichia coli metabolite . Its functional parent is L-homocysteine . It is also related to or classified as S-(5-deoxy-D-ribos-5-yl)-L-homocysteine  .


The molecule <smiles>CCC/C=C\\[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is a conjugate base of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid.


The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N</smiles> <smiles>[H][C@]12CC[C@@]3([H])[C@H]([C@@H](C)N=C(N[C@H](CCCCCCCCC)C1)N23)C(=O)OCCCCCCCCC[C@H]1NC(=N)N2CCCC2=C1C(=O)OCCCCNC(N)=N</smiles> is A carboxylic ester obtained by the formal condensation of (2aS,3S,4R,7R,8aS)-4-methyl-7-nonyl-2,2a,3,4,6,7,8,8a-octahydro-1H-5,6,8b-triazaacenaphthylene-3-carboxylic acid with the hydroxy group of 4-carbamimidamidobutyl (3R)-3-(9-hydroxynonyl)-1-imino-1,2,3,5,6,7-hexahydropyrrolo[1,2-c]pyrimidine-4-carboxylate. Isolated from a bright red Caribbean sponge, Batzella, it has potential anti-HIV activity. It has the role of metabolite . It has the role of anti-HIV-1 agent . It is also related to or classified as alkaloid  .  It is also related to or classified as carboxylic ester  . It is also related to or classified as guanidines , pyrrolopyrimidine , triazaacenaphthylene , organic heterotricyclic compound .


The molecule <smiles>O=C1C=2C3=C(C(O)=CC(=C3[C@@H](C)[C@@H](C2C4=C(O)C=CC=C4O)[C@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O</smiles> <smiles>O=C1C=2C3=C(C(O)=CC(=C3[C@@H](C)[C@@H](C2C4=C(O)C=CC=C4O)[C@H](CC(=O)C5=C(O)C=CC=C5O)C)O)C(=C1)O</smiles> is (-)-dalmanol C. It is also related to or classified as benzenes , naphthalenes , ring assembly .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-42197. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2C(=O)O)O)O)O)C(=O)O</smiles> is a D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of a 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-).


The molecule <smiles>C(CC(C(=O)O)N)CN=C(N)N</smiles> is an alpha-amino acid that is glycine in which the alpha-is substituted by a 3-guanidinopropyl group. It has a role as a fundamental metabolite. It is an alpha-amino acid, a member of guanidines and a polar amino acid. It contains a 3-carbamimidamidopropyl group. It is a conjugate base of an argininium(1+). It is a conjugate acid of an argininate.


The molecule <smiles>COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12</smiles> <smiles>COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12</smiles> is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has the role of metabolite . It has the role of antineoplastic agent . It is also related to or classified as alkaloid  . It is also related to or classified as acridone derivatives .


The molecule <smiles>CN(C)CCOP(=O)(O)O</smiles> is the N,N-dimethyl derivative of ethanolamine phosphate. It has a role as a human metabolite. It is a conjugate acid of a N,N-dimethylethanolamine phosphate(1-).


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O</smiles> is the nucleotide-sugar oxoanion which is the dianion formed from dTDP-4-acetamido-4,6-dideoxy-D-galactose by deprotonation of the two phosphate OH groups. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(C=[N+]([O-])[O-])C(=O)[O-]</smiles> is dianion of 3-aci-nitropropanoic acid arising from deprotonation of carboxy and nitro groups; major species at pH 7.3. It is a conjugate base of a 3-aci-nitropropanoic acid.


The molecule <smiles>CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> <smiles>CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C1=O</smiles> is A member of the class of morpholines that is morpholine-2,5-dione substituted by a benzyl, isopropyl and a methyl group at positions 3, 6 and 4 respectively. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of platelet aggregation inhibitor .  It is also related to or classified as diketone  . It is also related to or classified as morpholines .


The molecule <smiles>Cl/C(=C\C)/C12OC1(Cl)C(O)C=C(C2O)OC</smiles> <smiles>Cl/C(=C\C)/C12OC1(Cl)C(O)C=C(C2O)OC</smiles> is Lachnumol A. It is also related to or classified as alcohol  . It is also related to or classified as organochlorine compound  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is 1-[[(3R,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CSCCC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of methionine; major species at pH 7.3. It is a tautomer of a methionine.


The molecule <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=C2)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O([C@H]1[C@H](O)C(O)[C@@H](OC1CO)OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC(OC)=C(OC)C=C4)=C2)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is 6-Hydroxyluteolin 5,6,3',4'-tetramethyl eter 7-cellobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF.[Br-]</smiles> is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-asthmatic drug. It contains a flutropium.


The molecule <smiles>[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]</smiles> <smiles>[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]</smiles> is A cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is also related to or classified as cephalosporin  . It is also related to or classified as pyrazoles , 1,3-thiazoles .


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


The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]1O)C(O)=O</smiles> is A polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-) . It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>OCCC1=C([O-])C(=O)c2ccccc2C1=O</smiles> <smiles>OCCC1=C([O-])C(=O)c2ccccc2C1=O</smiles> is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is also related to or classified as organic anion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10S)-16-benzamido-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C(O)CCCCC=C=CC#CC#CC(O)CC</smiles> <smiles>O=C(O)CCCCC=C=CC#CC#CC(O)CC</smiles> is Phomallenic acid A. It is also related to or classified as long-chain fatty acid  .


The molecule <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is the L-enantiomer of tartaric acid. It is a conjugate acid of L-tartrate(1-) . It is also related to or classified as 2,3-dihydroxybutanedioic acid  .


The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is dianion of reduced flavin mononucleotide arising from deprotonation of both phosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a FMNH2. It is a conjugate acid of a FMNH2(3-).


The molecule <smiles>C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur has been replaced by sulfur has been replaced by a nitroso group. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, a nitric oxide donor and a signalling molecule. It is a glutathione derivative and a nitrosothio compound. It is a conjugate acid of a S-nitrosoglutathione(1-) and a L-gamma-glutamyl-S-nitroso-D-cysteinylglycine(2-).


The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O</smiles> <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C([O-])=O)OC)C([O-])=O</smiles> is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> <smiles>OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is A ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. Its functional parent is D-psicose . It is a conjugate acid of D-psicose 6-phosphate(2-) . It is also related to or classified as ketohexose monophosphate .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4O)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.


The molecule <smiles>[Na+].OCCC1=C([O-])C(=O)c2ccccc2C1=O</smiles> <smiles>[Na+].OCCC1=C([O-])C(=O)c2ccccc2C1=O</smiles> is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C1N2C(=NC3=C1C=CC=C3)[C@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)C(C)C</smiles> <smiles>O=C1N2C(=NC3=C1C=CC=C3)[C@]4(NC([C@@H]2CC=5C=6C=CC=CC6NC45)=O)C(C)C</smiles> is Sartorymensin. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .


The molecule <smiles>C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O</smiles> <smiles>C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O</smiles> is an N-acylpyrrolidine that is the pyrrolidine amide of (2S,3S)-2-amino-3-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}butanoic acid. It is also related to or classified as N-acylpyrrolidine , 1,2,4-oxadiazole .


The molecule <smiles>O1C(C=CC1C(C([O-])=O)Cl)=O</smiles> <smiles>O1C(C=CC1C(C([O-])=O)Cl)=O</smiles> is A  monocarboxylic acid anion that is the conjugate base of 5-chloromuconolactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of bacterial xenobiotic metabolite . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C[N+]1(CCCC1)CCCCCCCCCCCCCCCC[N+]2(CCCC2)C.[Br-].[Br-]</smiles> is a quaternary ammonium salt that is the dibromide salt of 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium). It is a quaternary ammonium salt and an organic bromide salt. It contains a 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium).


The molecule <smiles>S(=O)(=O)(O)O.[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]</smiles> <smiles>S(=O)(=O)(O)O.[C@]12(N(C(=C(CS1)CN3N(C(C=C3)=N)CCO)C(O)=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H]</smiles> is cefoselis sulfate. Its functional parent is cefoselis . It is also related to or classified as azaheterocycle sulfate salt .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl group. It is a conjugate acid of (KDO)2-(palmitoleoyl)-lipid IVA(6-) . It is also related to or classified as lipid As .


The molecule <smiles>C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O</smiles> is an imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. It has a role as a bone density conservation agent. It is a member of imidazoles and a 1,1-bis(phosphonic acid).


The molecule <smiles>[H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O</smiles> <smiles>[H]C(CO)(CCO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O</smiles> is A diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has the role of metabolite . It has the role of lipoxygenase inhibitor .  It is also related to or classified as diol  . It is also related to or classified as diterpenoid  . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>O=C1C2C3(C(OC(=O)CO)CC(CC)(C)C(C(C2(CCC3C)CC1)C)O)C</smiles> <smiles>O=C1C2C3(C(OC(=O)CO)CC(CC)(C)C(C(C2(CCC3C)CC1)C)O)C</smiles> is Dihydropleuromutilin. It is also related to or classified as carboxylic ester  . It is also related to or classified as carbotricyclic compound , cyclic ketone .


The molecule <smiles>C=1(N=C(C(=NC1C)C)C)C</smiles> <smiles>C=1(N=C(C(=NC1C)C)C)C</smiles> is A member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum  wallichii). It has the role of antineoplastic agent . It has the role of vasodilator agent . It has the role of platelet aggregation inhibitor . It has the role of neuroprotective agent . It has the role of apoptosis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as pyrazines .


The molecule <smiles>C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> <smiles>C1COCCC1CN2[C@@H]([C@@H](C23CN(C3)CC4=NC=CS4)C5=CC=CC=C5)CO</smiles> is [(2S,3S)-1-(4-oxanylmethyl)-3-phenyl-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCC(CC1)N=C=O</smiles> is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has a role as an allergen.


The molecule <smiles>C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine; major species at pH 7.3. It is a conjugate base of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine.


The molecule <smiles>COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC</smiles> <smiles>COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC</smiles> is A quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has the role of plant metabolite . It is also related to or classified as quinoline alkaloid , aromatic ether , furoquinoline .


The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP(O)(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having the dodecanoyl group replaced by palmitoleoyl. It is a conjugate acid of (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-) .  It is also related to or classified as tetradecanoate ester  . It is also related to or classified as lipid As .


The molecule <smiles>[H]C1(CCOC1=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O</smiles> <smiles>[H]C1(CCOC1=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(=CCC[C@]12[H])C(O)=O</smiles> is A diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has the role of metabolite . It has the role of lipoxygenase inhibitor .  It is also related to or classified as diterpenoid  .  It is also related to or classified as gamma-lactone  . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>Cl.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC</smiles> <smiles>Cl.[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC</smiles> is A hydrochloride obtained by reaction of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one with one equivalent of hydrochloric acid. It is a cholesterol synthesis and transport inhibitor. It has the role of Hedgehog signaling pathway inhibitor . It has the role of antiviral agent . It has the role of nicotinic antagonist . It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor . It has the role of sterol biosynthesis inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CN</smiles> <smiles>O([C@@H]1[C@@H](N)C[C@@H](N)[C@H](O)[C@H]1O)[C@H]2O[C@@H]([C@@H](O)C[C@H]2N)CN</smiles> is Nebramine. It is also related to or classified as glycoside  . It is also related to or classified as amino cyclitol .


The molecule <smiles>C1=COC(=C1)C(=O)[O-]</smiles> is a furancarboxylate that is the conjugate base of 2-furoic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate base of a 2-furoic acid.


The molecule <smiles>O=C(NC1=C(OC)C=CC(=C1)[C@@H](O)[C@H](O)C)C</smiles> <smiles>O=C(NC1=C(OC)C=CC(=C1)[C@@H](O)[C@H](O)C)C</smiles> is (-)-Agaridiol. It is also related to or classified as anilide  . It is also related to or classified as acetamides .