The molecule <smiles>[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5CC(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> <smiles>[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5CC(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> is A 3-hydroxy steroid that is solanid-5-ene substituted by a hydroxy group at position 3. It is also related to or classified as alkaloid  . It is also related to or classified as 3-hydroxy steroid , organic heterohexacyclic compound .


The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O</smiles> <smiles>OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O</smiles> is A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has the role of Escherichia coli metabolite . It is a conjugate acid of 2,3-diketogulonate . It is also related to or classified as carbohydrate acid , hydroxy monocarboxylic acid , dioxo monocarboxylic acid , alpha-diketone .


The molecule <smiles>C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)O)CO3)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C</smiles> is a spiro-epoxide with potent anticancer activity that lowers the mRNA levels of oncogenes and tumour supressor genes. It is isolated from Pseudomonas sp. no.2663. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a monocarboxylic acid amide and a spiro-epoxide.


The molecule <smiles>[SeH][N+]#[C-]</smiles> <smiles>[SeH][N+]#[C-]</smiles> is carbidoselanidonitrogen. It is a conjugate acid of carbidoselenidonitrate(1-) . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>O1C(CCC=2C1=CC=3OC[C@](CC3C2OC)(C4=C(O)C(=C(O)C=C4)CC=C(C)C)[H])(C)C</smiles> <smiles>O1C(CCC=2C1=CC=3OC[C@](CC3C2OC)(C4=C(O)C(=C(O)C=C4)CC=C(C)C)[H])(C)C</smiles> is Kanzonol H. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5S,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O.[Na+]</smiles> <smiles>C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O.[Na+]</smiles> is the anhydrous sodium salt of azumolene. It is also related to or classified as organic sodium salt .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>SC(=O)C1=NC(C(S)=O)=CC=C1</smiles> <smiles>SC(=O)C1=NC(C(S)=O)=CC=C1</smiles> is Pyridine-2,6-dithiocarboxylic acid. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C</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 a role as a plant metabolite. It is a furoquinoline, a quinoline alkaloid, an aromatic ether and an olefinic compound.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C1=2[C@@](N[C@H](CN1)[C@H]([C@H](C)O)O)(C(N=C(N2)N)=O)O</smiles> <smiles>C1=2[C@@](N[C@H](CN1)[C@H]([C@H](C)O)O)(C(N=C(N2)N)=O)O</smiles> is A 4a-hydroxytetrahydrobiopterin which has R configuration at position 6 and in which the dihydroxypropyl substituent has L-erythro configuration. It is also related to or classified as 4a-hydroxytetrahydrobiopterin  .


The molecule <smiles>C1=C(C(=CC(=O)C1=O)O)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is a non-proteinogenic alpha-amino acid and a member of monohydroxy-1,4-benzoquinones. It is a tautomer of a topaquinone zwitterion.


The molecule <smiles>CCCCC\C=C/C=C/CCCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C/C=C/CCCCCCCCC(O)=O</smiles> is an octadeca-10,12-dienoic acid having (10E,12Z)-configuration. It is a conjugate acid of (10E,12Z)-octadecadienoate . It is also related to or classified as octadeca-10,12-dienoic acid  .


The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is a methyl ester resulting from the formal condensation of aklanonic acid with methanol. It is a polyphenol, a methyl ester and a dihydroxyanthraquinone. It derives from an aklanonic acid. It is a conjugate acid of a methyl aklanonate(1-).


The molecule <smiles>CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC(O)=O</smiles> is A 9-HPETE in which the 9-hydroxy group has R stereochemistry. It is also related to or classified as 9-HPETE  .


The molecule <smiles>C[C@@H](O)[C@@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1</smiles> <smiles>C[C@@H](O)[C@@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1</smiles> is A 6,7-dihydrobiopterin that has R configuration at position 6 and in which the 1,2-dihydroxypropyl substituent has 1S,2R configuration. It is also related to or classified as 6,7-dihydrobiopterin  .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(C[NH3+])N[C@H](C(=O)[O-])CC(C)C</smiles> <smiles>C(=O)(C[NH3+])N[C@H](C(=O)[O-])CC(C)C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Leu. Major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of a beta- and an alpha-D-glucosyl residue linked (1->4). It is also related to or classified as beta-D-glucoside  . It is also related to or classified as disaccharide derivative .


The molecule <smiles>CCCCCCOC(=O)[C@@]1(C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3S)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2R,3S,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is an organic heterooctacyclic compound, a gamma-lactam, a tertiary alcohol, a carboxylic ester, a hemiaminal, a semisynthetic derivative and an indolocarbazole. It derives from a K-252a.


The molecule <smiles>C=1C(N(C)C(=O)[C@@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> <smiles>C=1C(N(C)C(=O)[C@@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> is A 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has S-configuration. It is also related to or classified as 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide  .


The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is d-Mannopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-L-mannose.


The molecule <smiles>O=C1N(C=CCC(=O)OC(C(C)(C)C)CC(CCC(CC1C)C)C)C</smiles> <smiles>O=C1N(C=CCC(=O)OC(C(C)(C)C)CC(CCC(CC1C)C)C)C</smiles> is Laingolide. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>C\C=C\CCC1CCCC(=O)O1</smiles> <smiles>C\C=C\CCC1CCCC(=O)O1</smiles> is A jasmolactone in which the double bond adopts a trans-configuration. It has the role of volatile oil component . It is also related to or classified as jasmolactone  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#37. Its functional parent is oscr#37 . It is a conjugate acid of oscr#37-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1=C(C=C(C(=CC1=O)[O-])O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid. It is a conjugate acid of a stipitatate(2-).


The molecule <smiles>Cl.C1=C(C=CC(=C1)CC(C(CN(C)C)C)(O)C)Cl</smiles> <smiles>Cl.C1=C(C=CC(=C1)CC(C(CN(C)C)C)(O)C)Cl</smiles> is Clobutinol hydrochloride. It is also related to or classified as benzenes , organic amino compound .


The molecule <smiles>CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1</smiles> <smiles>CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1</smiles> is (6S)-6-hydroxyhyoscyamine. Its functional parent is atropine . It is also related to or classified as tertiary amine  .


The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as capryl (decanoyl) and oleoyl (9Z-octadecenoyl) respectively. It is a 1,2-diacyl-sn-glycerol, a 1-decanoyl-2-oleoylglycerol and a decanoate ester. It derives from an oleic acid.


The molecule <smiles>O1C(C2C(CC3=C(C2)C(=C(OC)C=C3OC)CC=C(C)C)C4=C1C=C(O)C=C4)(C)C</smiles> <smiles>O1C(C2C(CC3=C(C2)C(=C(OC)C=C3OC)CC=C(C)C)C4=C1C=C(O)C=C4)(C)C</smiles> is Heterophylol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H](N)C(=O)OP(O)(O)=O</smiles> <smiles>C[C@@H](N)C(=O)OP(O)(O)=O</smiles> is D-alanyl phosphate. It is also related to or classified as aminoacyl phosphate , D-alanine derivative .


The molecule <smiles>O=NN1CN(CN(C1)N=O)N=O</smiles> <smiles>O=NN1CN(CN(C1)N=O)N=O</smiles> is 1,3,5-trinitroso-1,3,5-triazinane. It is also related to or classified as nitrosamine  . It is also related to or classified as 1,3,5-triazinanes .


The molecule <smiles>O=C([O-])[C@@H](NC(CC[NH3+])=O)CCC[NH3+]</smiles> <smiles>O=C([O-])[C@@H](NC(CC[NH3+])=O)CCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide  .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(=O)(=O)(OC=1C(=O)O[C@](C1C2=CC=C(O)C=C2)(C(=O)OC)CC3=CC(=C(O)C=C3)CC=C(C)C)O</smiles> <smiles>S(=O)(=O)(OC=1C(=O)O[C@](C1C2=CC=C(O)C=C2)(C(=O)OC)CC3=CC(=C(O)C=C3)CC=C(C)C)O</smiles> is Butyrolactone I 3-sulfate. It is also related to or classified as fatty acid ester  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O</smiles> is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has a role as an antibacterial agent, an antineoplastic agent and a metabolite. It is an abietane diterpenoid, a secondary alcohol, a hydroxyquinone and a member of p-quinones.


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)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]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)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GD1a. It is also related to or classified as amino hexasaccharide .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C</smiles> is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a member of 1,3-thiazoles, a beta-hydroxy ketone, a lactam, a macrocycle and an epoxide.


The molecule <smiles>[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1</smiles> <smiles>[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1</smiles> is A cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group. It has the role of metabolite . It has the role of anti-arrhythmia drug . It has the role of cardiotonic drug . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid , cardenolide glycoside , tetrasaccharide derivative .


The molecule <smiles>CCCCCCCCC1C(O1)CCCCCCCC(=O)O</smiles> is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has a role as a human metabolite. It is a conjugate acid of a 9,10-epoxyoctadecanoate.


The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O</smiles> <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. It is also related to or classified as organic anion .


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


The molecule <smiles>C(=O)(CC[NH3+])N[C@@H](CCCC[NH3+])C(=O)[O-]</smiles> <smiles>C(=O)(CC[NH3+])N[C@@H](CCCC[NH3+])C(=O)[O-]</smiles> is A peptide cation that is the conjugate acid of beta-alanyl-L-lysine zwitterion, arising from the protonation of one of the amino groups. Major species at pH 7.3. It is a conjugate acid of beta-alanyl-L-lysine zwitterion . It is also related to or classified as peptide cation .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (9Z)-octadec-9-enoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>O=C(O)CC(NC1=CC=C(C=O)C=C1)C(O)/C=C/C(O)C</smiles> <smiles>O=C(O)CC(NC1=CC=C(C=O)C=C1)C(O)/C=C/C(O)C</smiles> is Obscurolide-C2. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCCC(C(C(/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)([2H])[2H])([2H])[2H])([2H])[2H]</smiles> <smiles>OCCC(C(C(/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)([2H])[2H])([2H])[2H])([2H])[2H]</smiles> is 20-HETE-d6. It is also related to or classified as long-chain fatty acid  . It is also related to or classified as deuterated fatty acid .


The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (R)-configuration. It is a conjugate acid of a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#36-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>[H][N+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>[H][N+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is (S)-NADHX(1+). It is a conjugate acid of (S)-NADHX . It is also related to or classified as tetrahydronicotinamide adenine dinucleotide .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O</smiles> is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits neuroprotection against NO-mediated neurotoxicity. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a vascular endothelial growth factor receptor antagonist. It is a member of oxindoles, a tertiary amino compound and a substituted aniline.


The molecule <smiles>CCCCC(CC)CO</smiles> <smiles>CCCCC(CC)CO</smiles> is A primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as primary alcohol  .


The molecule <smiles>CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3</smiles> is a carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is a carboxylic ester, an aromatic ether and a member of monochlorobenzenes. It derives from a 2-(4-chlorophenyl)-3-methylbutyric acid.


The molecule <smiles>CCCCC\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO</smiles> <smiles>CCCCC\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO</smiles> is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration). Its functional parent is (10E,12Z)-octadecadienoic acid . It is a conjugate acid of 9(R)-HPODE(1-) . It is also related to or classified as HPODE .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3OC)/C=C\CO)CO)C=C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3OC)/C=C\CO)CO)C=C2)CO</smiles> is Citrusin B. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5S,6R,9R)-14-acetamido-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C5OC(C(O)C(O)C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C5OC(C(O)C(O)C5O)CO</smiles> is Galangin 3-[galactosyl-(1->4)-rhamnoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCC[NH3+]</smiles> <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide  .


The molecule <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A steroidal acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (22E)-3-oxo-chola-4,22-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>O=C(NC1=C(O)C=C(COC)C(=C1)O)C</smiles> <smiles>O=C(NC1=C(O)C=C(COC)C(=C1)O)C</smiles> is 2,5-Dihydroxy-4-methoxymethyl-acetanilide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of an oscr#26(1-).


The molecule <smiles>CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> <smiles>CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is 6-chloro-3,5-diaminopyrazine-3-carboxamide. It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrazines .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. Its functional parent is oscr#36 . It is a conjugate acid of oscr#36-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C1=C(C(=C(C(=C1SC[C@@H](C(=O)O)N)O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is an L-tyrosine derivative that is L-DOPA in which the hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa.


The molecule <smiles>CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO</smiles> <smiles>CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is also related to or classified as 9-HPODE(1-)  .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as HPODE(1-) .


The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1</smiles> <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1</smiles> is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has the role of bone density conservation agent . It has the role of hormone agonist . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as terminal acetylenic compound  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCC[NH3+]</smiles> <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide  .


The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C</smiles> is A carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has the role of biological pigment . It has the role of fungal metabolite . It has the role of Escherichia coli metabolite . It has the role of food colouring . It is also related to or classified as carotenone .


The molecule <smiles>O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCCCC(C)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C</smiles> <smiles>O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCCCC(C)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C</smiles> is Diapolycopenedioic acid xylosyl ester C. It is also related to or classified as triterpenoid  .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)O)O</smiles> is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-phosphate(2-).


The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(OC)C1</smiles> <smiles>O=C(O)C(N)CC=1C=CC=C(OC)C1</smiles> is A phenylalanine derivative that is phenylalanine substituted by a methoxy group at position 3 of the phenyl ring. It is also related to or classified as monomethoxybenzene , phenylalanine derivative .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#36, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a rat metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E2(1-).


The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C</smiles> <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C</smiles> is Napyradiomycin SR. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO</smiles> is A tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. Its functional parent is beta-(1->4)-galactotriose . Its functional parent is beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp . It is also related to or classified as tetrasaccharide  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CN</smiles> is a sphingoid which is the 1-deoxymethylated derivative of 3-dehydrosphinganine. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxymethyl-3-dehydrosphinganine(1+).


The molecule <smiles>N=C=[Se]</smiles> <smiles>N=C=[Se]</smiles> is isoselenocyanic acid. It is a conjugate acid of selenocyanate . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


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


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@H](Cc1ccccc1)C(O)=O</smiles> <smiles>[NH3+][C@H](Cc1ccccc1)C(O)=O</smiles> is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of D-phenylalanine . It is also related to or classified as phenylalaninium  .


The molecule <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCNC(=[NH2+])N</smiles> <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCNC(=[NH2+])N</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide  .


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> is (2S,3S)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>OC(=O)c1ccc2ccccc2c1</smiles> <smiles>OC(=O)c1ccc2ccccc2c1</smiles> is A naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has the role of mouse metabolite . It has the role of xenobiotic metabolite . It is a conjugate acid of 2-naphthoate . It is also related to or classified as naphthoic acid .


The molecule <smiles>C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O</smiles> is a piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions. It derives from a hydride of a veratraman.


The molecule <smiles>CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F</smiles> <smiles>CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F</smiles> is DND-26 dye. It has the role of fluorochrome . It is also related to or classified as BODIPY dye .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


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@@H](O2)O)NC(=O)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.


The molecule <smiles>C\C=C/CCC1CCCC(=O)O1</smiles> <smiles>C\C=C/CCC1CCCC(=O)O1</smiles> is A jasmolactone in which the double bond adopts a cis-configuration. It is also related to or classified as jasmolactone  .


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O</smiles> is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position. It is a 3beta-hydroxy steroid and a 15-oxo steroid.


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])CC[NH3+]</smiles> <smiles>C(=O)(N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])CC[NH3+]</smiles> is A peptide cation that is the conjugate acid of beta-alanyl-L-arginine, arising from the deprotonation of the carboxy group and protonation of both the primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of beta-alanyl-L-arginine . It is also related to or classified as peptide cation .


The molecule <smiles>O(C[C@@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is also related to or classified as 4-hydroxy monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1OC(NC(=O)CCCCC)=C(C)C([C@H]2N1CCC2)=O</smiles> <smiles>O=C1OC(NC(=O)CCCCC)=C(C)C([C@H]2N1CCC2)=O</smiles> is Cyclocarbamide B. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic 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=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O</smiles> is a trimethoxyflavone that is 6-hydroxyluteolin in which the phenolic hydogens at positions 4', 6 and 7 have been replaced by methyl groups. It has a role as a Brassica napus metabolite, an apoptosis inducer, a vasodilator agent, a calcium channel blocker, an anti-inflammatory agent, a P450 inhibitor and an antineoplastic agent. It is a dihydroxyflavone, a trimethoxyflavone and a polyphenol. It derives from a 6-hydroxyluteolin.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#35. Its functional parent is oscr#35 . It is a conjugate acid of oscr#35-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3[O-])O</smiles> is a phenolate anion that is the conjugate base of nataloe-emodin, obtained by deprotonation of the phenolic hydroxy group at position 2. Major species at pH 7.3. It is a conjugate base of a nataloe-emodin.


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@H]1C)C</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@H]1C)C</smiles> is (2S,3R)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-b]-pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C(CCN)CN</smiles> is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is erucic acid which is substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an erucic acid. It is a conjugate acid of a 2-hydroxyerucate.


The molecule <smiles>C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O</smiles> <smiles>C(C(CCCCCCCC(O)=O)O)(/C=C/C(CCCCC)O)O</smiles> is A TriHOME that is (11E)-octadec-11-enoic acid in which the three hydroxy substituents are located at positions 9, 10 and 13. It has the role of human blood serum metabolite .   It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , TriHOME , monounsaturated fatty acid .


The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose . It is also related to or classified as glycophytoceramide .


The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is A derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has the role of cofactor . It is a conjugate acid of (6S)-5,6,7,8-tetrahydrofolate(2-) . It is also related to or classified as 5,6,7,8-tetrahydrofolic acid  .


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H](C(OC2)=O)O)O)O)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@@H](OC1)O[C@H]2[C@@H]([C@H](C(OC2)=O)O)O)O)O</smiles> is D-xylobiono-1,5-lactone. Its functional parent is D-xylono-1,5-lactone . It is also related to or classified as disaccharide  .


The molecule <smiles>C(=O)([C@@H](NC(=O)[C@@H](NC(=O)C)CC1=CC=C(C=C1)O)C(C)C)N[C@H](C(=O)N[C@H](C(=O)NC=2C=C3OC(C=C(C3=CC2)C(F)(F)F)=O)CC(=O)O)C</smiles> <smiles>C(=O)([C@@H](NC(=O)[C@@H](NC(=O)C)CC1=CC=C(C=C1)O)C(C)C)N[C@H](C(=O)N[C@H](C(=O)NC=2C=C3OC(C=C(C3=CC2)C(F)(F)F)=O)CC(=O)O)C</smiles> is A tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has the role of protease inhibitor . Its functional parent is 7-amino-4-(trifluoromethyl)coumarin .   It is also related to or classified as organofluorine compound  . It is also related to or classified as tetrapeptide  . It is also related to or classified as acetamides , coumarins .


The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)CCC(=O)[O-])O)O</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate.


The molecule <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O</smiles> <smiles>C[C@H]1\C=C\C=C(C)/C(=O)NC2=CC(=O)C3=C(C(O)C(C)C(O)=C3C(=O)\C(C)=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O</smiles> is A 26-membered macrocylic polyketide incorporating a quinone ring as well as lactam and enone functionality. An intermediate in the biosynthesis of rifamycin. It has the role of metabolite . It is also related to or classified as lactam  .  It is also related to or classified as polyketide  . It is also related to or classified as macrocycle  . It is also related to or classified as enone  . It is also related to or classified as p-quinones .


The molecule <smiles>OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> <smiles>OCCN1CCN(CC\C=C2\C3=C(SC4=C2C=C(C=C4)C(F)(F)F)C=CC=C3)CC1</smiles> is A flupenthixol in which the double bond adopts a cis-configuration. It has the role of dopaminergic antagonist . It is also related to or classified as flupenthixol  .


The molecule <smiles>CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of chlorimuron with ethanol. A proherbicide for chloimuron, it is used as herbicide for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a proherbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor and an agrochemical. It is a sulfamoylbenzoate, a N-sulfonylurea, an aromatic ether, an ethyl ester, an organochlorine pesticide and a member of pyrimidines. It derives from a chlorimuron.


The molecule <smiles>S1CNC=2C(=O)OCC2C1</smiles> <smiles>S1CNC=2C(=O)OCC2C1</smiles> is AC107. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC(=O)O</smiles> is a steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a steroid acid, a 3-oxo-Delta(4) steroid and a monocarboxylic acid.


The molecule <smiles>C([C@@H](C1=CC(=C(C=C1)O)O)O)(=O)[O-]</smiles> <smiles>C([C@@H](C1=CC(=C(C=C1)O)O)O)(=O)[O-]</smiles> is major microspecies at pH 7.3 of (R)-3,4-dihydroxymandelate. It is also related to or classified as 3,4-dihydroxymandelate  .


The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. Its functional parent is N-acetyl-alpha-D-galactosamine .   It is also related to or classified as beta-D-glucoside  . It is also related to or classified as acetamides , amino disaccharide .


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-).


The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](OC1)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is A trisaccharide consisting of beta-D-xylopyranose, alpha-L-arabinopyranose and beta-D-glucopyranose joined in sequence by (1->4) and (1->6) glycosidic linkages. It is also related to or classified as trisaccharide .


The molecule <smiles>[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O</smiles> is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has the role of explosive . It is also related to or classified as 1,3,5-triazinanes , N-nitro compound .


The molecule <smiles>Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate that is the 2-hydroxylated form of AMP. Its functional parent is adenosine 5'-monophosphate . It is a conjugate acid of 2-hydroxy-AMP(2-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)OC(C)CCCCC)Cl</smiles> <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)OC(C)CCCCC)Cl</smiles> is A member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5 and by a 2-[(heptan-2-yl)oxy]-2-oxoethoxy group at position 8.  It is also related to or classified as carboxylic ester  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines , aromatic ether .


The molecule <smiles>O(C[C@@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O</smiles> <smiles>O(C[C@@H]([C@@H]([C@H](C(O)=O)O)O)O)P(O)(=O)O</smiles> is an arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. Its functional parent is L-arabinonic acid . It is a conjugate acid of 5-phospho-L-arabinonate(3-) . It is also related to or classified as phospho sugar , arabinonic acid derivative .


The molecule <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(CC)C</smiles> <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(CC)C</smiles> is Staphyloamide A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1C2=C(O)C=3C(=C4C(O)=C(C(CCCCC)=CC4=CC3)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> <smiles>O=C1C2=C(O)C=3C(=C4C(O)=C(C(CCCCC)=CC4=CC3)C(=O)O)C=C2C(=O)C=5C1=C(O)C=C(O)C5</smiles> is Bequinostatin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4R,7R,8S)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C</smiles> is a penicillin in which the 6beta substituent is [(azepan-1-yl)methylidene]amino; an extended-spectrum penicillin antibiotic that binds specifically to penicillin binding protein 2 (PBP2), and is only considered to be active against Gram-negative bacteria. It has a role as an antibacterial drug and an antiinfective agent.


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C[NH2+][C@@H]3[C@H]([C@H]([C@H]4[C@@H]3O4)O)O</smiles> is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an epoxyqueuine.


The molecule <smiles>OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> is the 20-hydroxy derivative of leukotriene B4. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is leukotriene B4 . It is a conjugate acid of 20-hydroxy-leukotriene B4(1-) . It is also related to or classified as hydroxy monocarboxylic acid .


The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O)C(=O)NCC(O)=O)C(O)=O</smiles> is A glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group. It has the role of mouse metabolite . It is also related to or classified as glutathione derivative .


The molecule <smiles>[C@@H]1([C@@](OC(C([O-])=O)(O)C[C@@H]1O)([C@@H]([C@@H](COP([O-])([O-])=O)O)O)[H])NC(CO)=O</smiles> <smiles>[C@@H]1([C@@](OC(C([O-])=O)(O)C[C@@H]1O)([C@@H]([C@@H](COP([O-])([O-])=O)O)O)[H])NC(CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as N-acylneuraminate 9-phosphate(3-)  .


The molecule <smiles>CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(NC(=O)C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O)c2</smiles> <smiles>CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(NC(=O)C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O)c2</smiles> is Proansamitocin. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@@H](C)CCCCC)Cl</smiles> <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@@H](C)CCCCC)Cl</smiles> is A heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate that has S-configuration. It is also related to or classified as heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate  .


The molecule <smiles>O1[C@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]</smiles> <smiles>O1[C@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of L-arabino-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> <smiles>C[C@@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-39017. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1</smiles> <smiles>[Cl-].C[C@@H](Cc1ccccc1)[NH+](C)Cc1ccccc1</smiles> is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has the role of sympathomimetic agent . It has the role of adrenergic uptake inhibitor . It has the role of appetite depressant . It has the role of dopamine uptake inhibitor . It is also related to or classified as hydrochloride .


The molecule <smiles>ClC([C@H](O)CC1=C2NC(C(C=C)(C)C)=C(C2=CC=C1)/C=C/3\NC(=O)[C@H](C)NC3=O)(C)C</smiles> <smiles>ClC([C@H](O)CC1=C2NC(C(C=C)(C)C)=C(C2=CC=C1)/C=C/3\NC(=O)[C@H](C)NC3=O)(C)C</smiles> is Variecolorin F. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CCCCCC(C(C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trihydroxyicosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the three hydroxy groups are located at positions 13, 14 and 15. It is a trihydroxyicosatrienoic acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14,15-trihydroxy-(5Z,8Z,11Z)-icosatrienoate.


The molecule <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> <smiles>CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C)O</smiles> is 4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-methylsulfonyl-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-2-methyl-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=CC(=C1)Cl)[N+](=O)[O-]</smiles> is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes.


The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of 9,10-dihydroergocornine. It is a component of ergoloid mesylate (codergocrine mesilate), a mixture of ergot alkaloid derivatives that is used as a vasodilator and has shown mild benefits in the treatment of vascular dementia. Its functional parent is ergocornine . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>ClC1=C(O)C=C2OC=3C(C2=C1C)=C(C=C(O)C3)C</smiles> <smiles>ClC1=C(O)C=C2OC=3C(C2=C1C)=C(C=C(O)C3)C</smiles> is 2-chloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound  . It is also related to or classified as dibenzofurans .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CC(C)C1CCC(=C)CC1</smiles> <smiles>CC(C)C1CCC(=C)CC1</smiles> is A monoterpene consisting of methylenecyclohexane having an isopropyl substituent at the 4-position. It is also related to or classified as monoterpene  .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C\CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC/C=C\CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of cis-dodec-5-enoyl-CoA; major species at pH 7.3. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>[H]C(=C([H])C=1C=CC=CC1F)C2=CC=C(OC)C=C2</smiles> <smiles>[H]C(=C([H])C=1C=CC=CC1F)C2=CC=C(OC)C=C2</smiles> is NF-kappaB Activation Inhibitor IV. It has the role of NF-kappaB inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@H](C)CCCCC)Cl</smiles> <smiles>C12=C(C=CC(=C1N=CC=C2)OCC(=O)O[C@H](C)CCCCC)Cl</smiles> is A heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate that has R-configuration. It is also related to or classified as heptan-2-yl [(5-chloroquinolin-8-yl)oxy]acetate  .


The molecule <smiles>O1[C@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O</smiles> <smiles>O1[C@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O</smiles> is A aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. Its functional parent is L-arabinono-1,4-lactone . It is a conjugate acid of L-arabino-1,4-lactone-5-phosphate(2-) .  It is also related to or classified as gamma-lactone  . It is also related to or classified as aldonolactone phosphate .


The molecule <smiles>O=C1OC(C(C=CC=CC(O)CC(O)CC(O)CC(OC(=O)CC(=O)O)CC2OC(CC(C(CCC(C(C(CC(C(C=CC(C1C)O)C)O)O)C)O)C)O)(O)C(O)C(C2)OC(=O)CC(=O)O)C)C(CC(CCC/C=C/CCCNC(=NC)N)C)C</smiles> <smiles>O=C1OC(C(C=CC=CC(O)CC(O)CC(O)CC(OC(=O)CC(=O)O)CC2OC(CC(C(CCC(C(C(CC(C(C=CC(C1C)O)C)O)O)C)O)C)O)(O)C(O)C(C2)OC(=O)CC(=O)O)C)C(CC(CCC/C=C/CCCNC(=NC)N)C)C</smiles> is Malonylniphimycin. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> is A 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate that has S-configuration. It has the role of proherbicide . It is also related to or classified as 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.


The molecule <smiles>CC(C)C1=CCC(=C)CC1</smiles> <smiles>CC(C)C1=CCC(=C)CC1</smiles> is one of three isomeric monoterpenes differing in the positions of their two double bonds (alpha- and gamma-terpinene being the others). In beta-terpinene the double bonds are at the 1(7)- and 3-positions of the p-menthane skeleton. beta-Terpinene has no known natural source. It is also related to or classified as monoterpene  .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of oscr#34, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>CC1=C(C2=CC(=C(C=C2C(=O)C1=O)O)O)O</smiles> is a naphthoquinone that is naphthalene-1,4-dione substituted by hydroxy groups at positions 2, 6 and 7 and a methyl group at position 3. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of phenols and a hydroxy-1,4-naphthoquinone.


The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(OC)C=C4)CO)C5OC(C(O)C(O)C5O)C</smiles> is Hesperetin 7-neohesperidoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> is A leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It is a lipid mediator of inflammation that is generated from arachidonic acid via the 5-lipoxygenase pathway. It has the role of vasoconstrictor agent . It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is icosa-6,8,10,14-tetraenoic acid . It is a conjugate acid of leukotriene B4(1-) .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy polyunsaturated fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC</smiles> is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has a role as a herbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines, a methyl ester and an aromatic ether. It derives from a bensulfuron.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has the role of anticoagulant . It has the role of EC 3.4.21.5 (thrombin) inhibitor . It is also related to or classified as polypeptide  .


The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> <smiles>[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration. Its functional parent is hexanoic acid . It is a conjugate acid of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate . It is also related to or classified as aldehyde  . It is also related to or classified as dioxo monocarboxylic acid , dihydroxy monocarboxylic acid .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(=O)C)[C@H](O1)CO)O)NC(=O)C)[C@@H]3[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]3O)NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(=O)C)[C@H](O1)CO)O)NC(=O)C)[C@@H]3[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]3O)NC(=O)C)CO</smiles> is spontaneous hydrolysis product of CHEBI:143143. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]</smiles> <smiles>O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylono-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H](CC(=O)[O-])O</smiles> is the conjugate base of (R)-3-hydroxybutyric acid. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.


The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC)c2cc1O</smiles> <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC)c2cc1O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at  position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively. It has the role of plant metabolite . It is also related to or classified as anthocyanidin cation  .


The molecule <smiles>O=C1N(C2=C(C=C3C(=CC(N4C3=C2OC4)=O)CO)C(=C1)CO)C</smiles> <smiles>O=C1N(C2=C(C=C3C(=CC(N4C3=C2OC4)=O)CO)C(=C1)CO)C</smiles> is Hydroxynybomycin.  It is also related to or classified as aromatic alcohol  . It is also related to or classified as quinolines .


The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)C)C</smiles> is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic and a monosaccharide derivative. It is a conjugate base of a neomethymycin(1+).


The molecule <smiles>CCN(CC)C/C(=N/C=1C=CC=C(C1)OCC2=CC=CC=C2)/O</smiles> <smiles>CCN(CC)C/C(=N/C=1C=CC=C(C1)OCC2=CC=CC=C2)/O</smiles> is 2-(diethylamino)-N-(3-phenylmethoxyphenyl)acetamide. It has the role of EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#33-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C</smiles> is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal.


The molecule <smiles>CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)Cl)[H])([H])C(=O)OC)[H]</smiles> <smiles>CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)Cl)[H])([H])C(=O)OC)[H]</smiles> is rTI-31 is a synthetic analog of cocaine. It has the role of dopamine uptake inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(=C(C(=O)NC2=O)O)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It is also related to or classified as ergot alkaloid .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(=O)C)[C@@H]2[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(=O)C)[C@@H]2[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> is spontaneous hydrolysis product of CHEBI:143144. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O</smiles> <smiles>O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O</smiles> is A aldonolactone phosphate that is D-xylono-1,4-lactone carrying a single phospho substituent at position 5. Its functional parent is D-xylono-1,4-lactone . It is a conjugate acid of D-xylono-1,4-lactone-5-phosphate(2-) .  It is also related to or classified as gamma-lactone  . It is also related to or classified as aldonolactone phosphate .


The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 4,8,12-trimethyltridecanoyl-CoA.


The molecule <smiles>O1[C@@H](/C=C/C)[C@](O)([C@H]2CC[C@@H]3[C@@]2([C@H]1CC=4C5=C(C[C@@H](O)C[C@H](C5)O)C=CC34)C)C</smiles> <smiles>O1[C@@H](/C=C/C)[C@](O)([C@H]2CC[C@@H]3[C@@]2([C@H]1CC=4C5=C(C[C@@H](O)C[C@H](C5)O)C=CC34)C)C</smiles> is Phomarol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCC(CC)COC(=O)C</smiles> is an acetate ester that is hexyl acetate substituted by an ethyl group at position 2. It has a role as a metabolite. It derives from a hexan-1-ol.


The molecule <smiles>CC1=NC2=C(OC(C3=CC=CC=C3)=O)C(Br)=CC(Br)=C2C=C1</smiles> <smiles>CC1=NC2=C(OC(C3=CC=CC=C3)=O)C(Br)=CC(Br)=C2C=C1</smiles> is roxaldine (Brobenzoxaldine) is an antiprotozoal agent. Broxaldine inhibits Clostridium difficile with a MIC value of 4 uM, and has antifungal effects. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#33. Its functional parent is oscr#33 . It is a conjugate acid of oscr#33-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C</smiles> is a sesquiterpene lactone that is a 3alpha-hydroxy epimer of heliangin. Isolated from Eupatorium kiirunense, it exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an epoxide and a sesquiterpene lactone. It derives from a tiglic acid.


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O</smiles> is cyclo(L-Phe-L-Pro). It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1N(C(C(=O)O)=CCN(C1C(O[C@@H]2O[C@H](CN)[C@H](C2)O)[C@H]3O[C@@H](N4C(=O)NC(=O)C=C4)C[C@@H]3O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)=CCN(C1C(O[C@@H]2O[C@H](CN)[C@H](C2)O)[C@H]3O[C@@H](N4C(=O)NC(=O)C=C4)C[C@@H]3O)C)C</smiles> is Muraminomicin Z2. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(C1=CC=C(C=C1)C2CCCC(=NO)C2)C(=O)O</smiles> is a monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has a role as a non-steroidal anti-inflammatory drug. It is a monocarboxylic acid and a ketoxime. It derives from a hydratropic acid.


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(=O)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(=O)C)C)C</smiles> is FE35A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)OC)OC(=O)C)O)O[C@H]3[C@H]([C@@H](O[C@H]([C@H]3O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCN)O)OC(=O)C</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)OC)OC(=O)C)O)O[C@H]3[C@H]([C@@H](O[C@H]([C@H]3O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCN)O)OC(=O)C</smiles> is A tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is also related to or classified as glycoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is ergocornine in which a single bond replaces the double bond between positions 9 and 10. Its functional parent is ergocornine . It is also related to or classified as ergot alkaloid .


The molecule <smiles>O[C@@H]1[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]1O)NC(=O)C)CO</smiles> <smiles>O[C@@H]1[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]1O)NC(=O)C)CO</smiles> is spontaneous hydrolysis product of CHEBI:143145. It is also related to or classified as carbohydrate acid anion .


The molecule <smiles>O(C[C@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]</smiles> <smiles>O(C[C@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]</smiles> is A 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is also related to or classified as 4-hydroxy monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5R,6S,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(OC(C1)C3=CC=CC=C3)C(O)=C(O[C@H]4O[C@@H]([C@@H](O)[C@H](C4)NC(=O)[C@@H]([C@H](O)C)C)C)C=C2CO</smiles> <smiles>O=C1C2=C(OC(C1)C3=CC=CC=C3)C(O)=C(O[C@H]4O[C@@H]([C@@H](O)[C@H](C4)NC(=O)[C@@H]([C@H](O)C)C)C)C=C2CO</smiles> is Actinoflavoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)[O-])OC</smiles> is a naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methoxy-5-methyl-1-naphthoic acid.


The molecule <smiles>C1=CC(=CC(=C1)Cl)NC2=C3C=CN=CC3=C4C=CC(=CC4=N2)C(=O)O</smiles> <smiles>C1=CC(=CC(=C1)Cl)NC2=C3C=CN=CC3=C4C=CC(=CC4=N2)C(=O)O</smiles> is cX-4945 (Silmitasertib) is a potent and selective casein kinase 2 (CK2) inhibitor with IC50 value of 1 nM. It is ATP-competitive and can be taken orally. It is also related to or classified as organic molecular entity .


The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .


The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)O)O</smiles> is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as a human xenobiotic metabolite, a plant metabolite, a mouse metabolite and an antioxidant. It is a monocarboxylic acid, a phenylpropanoid and a member of guaiacols. It derives from a propionic acid. It is a conjugate acid of a dihydroferulate.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])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)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)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](CO)[C@@H](O)[C@]1([H])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)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end. The oligosaccharide of ganglioside GT1a. It is also related to or classified as alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp  . It is also related to or classified as heptasaccharide derivative .


The molecule <smiles>C(=CC(=O)[O-])C(=C(C(=O)[O-])Cl)Cl</smiles> is a dichloromuconate(2-) obtained by deprotonation of the carboxy groups of 2,3-dichloromuconic acid; major species at pH 7.3. It is a conjugate base of a 2,3-dichloromuconic acid.


The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(O)=O)O</smiles> <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(O)=O)O</smiles> is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has the role of bronchoconstrictor agent . It has the role of vasoconstrictor agent . It has the role of biomarker . Its functional parent is prostaglandin F2alpha . It is a conjugate acid of 8-epi-prostaglandin F2alpha(1-) . It is also related to or classified as F2-isoprostane .


The molecule <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is an ammonium ion derivative resulting from the protonation of the  amino group of (S)-codamine. The major species at pH 7.3. It is a conjugate acid of (S)-codamine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=C(O)C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=C(O)C4)CO</smiles> is 6-Hydroxydaidzein 4'-glucoside. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .


The molecule <smiles>CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12</smiles> <smiles>CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12</smiles> is DND-192 dye. It has the role of fluorochrome . It is also related to or classified as anthracenes .


The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O</smiles> <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O</smiles> is A beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetrasaccharide derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)C(=O)O</smiles> is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a quinaldate.


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group. It has a role as a Brassica napus metabolite, a signalling molecule, a biomarker and a human metabolite. It is a 3',5'-cyclic purine nucleotide and a C-nitro compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-nitroguanosine 3',5'-cyclic monophosphate(1-).


The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(C)CC6C=C5C=C4OC)=C(OC)C=C3C2)C</smiles> <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(C)CC6C=C5C=C4OC)=C(OC)C=C3C2)C</smiles> is Tf-26Vx. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])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)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)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](CO)[C@@H](O)[C@]1([H])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)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino oligosaccharide that is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end. It is also related to or classified as amino oligosaccharide , oligosaccharide derivative .


The molecule <smiles>C1=CC(=C(C=C1C(=O)O)N)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-4-hydroxybenzoate.


The molecule <smiles>CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(O)=O</smiles> is A trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has the role of adjuvant . It has the role of anti-inflammatory agent . Its functional parent is 13(S)-HPODE . It is also related to or classified as TriHOME .


The molecule <smiles>O(C(=O)CCCCCCC\C=C\CCCCCCCC)CC</smiles> <smiles>O(C(=O)CCCCCCC\C=C\CCCCCCCC)CC</smiles> is 9-Octadecenoic acid, ethyl ester. It is also related to or classified as fatty acid ester  .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is alpha-D-Manp-(1->6)-D-Manp . Its functional parent is alpha-D-Manp-(1->2)-D-Manp . It is also related to or classified as mannotriose .


The molecule <smiles>C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. Periciazine is a first generation antipsychotic. It has a role as a sedative, an adrenergic antagonist and a first generation antipsychotic. It is a nitrile, a member of phenothiazines and a hydroxypiperidine. It derives from a hydride of a 10H-phenothiazine.


The molecule <smiles>O1C(C(O)C(O)C1OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(O)C</smiles> <smiles>O1C(C(O)C(O)C1OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(O)C</smiles> is Isorhamnetin 3-O-[b-L-rhamnofuranosyl-(1->6)-D-glucopyranoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>NC(Cc1ccccc1)C(O)=O</smiles> <smiles>NC(Cc1ccccc1)C(O)=O</smiles> is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has the role of Daphnia magna metabolite . It is a conjugate acid of phenylalaninate . It is also related to or classified as alpha-amino acid  . It is also related to or classified as aromatic amino acid .


The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CN=CC=C5</smiles> <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O)O)O</smiles> <smiles>O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O)O)O</smiles> is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a disaccharide consisting of alpha-D-glucosyl and alpha-D-galactosyl residues linked (1->4). It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as disaccharide derivative .