The molecule <smiles>C(=O)(O)[O-].[K+]</smiles> is a potassium salt that is the monopotassium salt of carbonic acid. It has fungicidal properties and is used in organic farming for the control of powdery mildew and apple scab. It has a role as a food acidity regulator, a raising agent, a buffer and an antifungal agrochemical. It is a potassium salt and an organic salt. It contains a hydrogencarbonate.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC[C@H](CO)O</smiles> is a 1-O-alkyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group. The S enantiomer of selachyl alcohol. It is a (9Z)-1-O-octadec-9-enyl glycerol and a 1-O-alkyl-sn-glycerol.


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)S(=O)(=O)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)S(=O)(=O)C</smiles> is N-[[(3R,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]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A saponin that is the 3-O-beta-glucuronide of soyasapogenol E. Its functional parent is soyasapogenol E . It is a conjugate acid of soyasapogenol E 3-O-beta-glucuronate . It is also related to or classified as beta-D-glucosiduronic acid , triterpenoid saponin .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


The molecule <smiles>C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(O)(CO)OC1=O</smiles> <smiles>C[C@@]12CC[C@H]3C(=CC[C@H]4C(C)(C)C(=O)CC[C@]34C)[C@@]1(C)CC[C@H]2C1=CC(O)(CO)OC1=O</smiles> is A tetracyclic triterpenoid isolated from Dysoxylum lenticellatum. It has the role of metabolite . It has the role of plant metabolite .   It is also related to or classified as butenolide  . It is also related to or classified as tetracyclic triterpenoid , cyclic terpene ketone .


The molecule <smiles>CC1=CC2=CC(=C(N=C2C=C1)Cl)C=CC(=O)C3=CC=CO3</smiles> <smiles>CC1=CC2=CC(=C(N=C2C=C1)Cl)C=CC(=O)C3=CC=CO3</smiles> is 3-(2-chloro-6-methyl-3-quinolinyl)-1-(2-furanyl)-2-propen-1-one.  It is also related to or classified as organochlorine compound  . It is also related to or classified as quinolines .


The molecule <smiles>CC(C)CCCCCCCCCC[C@H]([C@H]([C@H](CO)[NH3+])O)O</smiles> is a cationic sphingoid that is the conjugate acid of 4-hydroxy-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecaphytosphingosine.


The molecule <smiles>[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)CC(=O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13, and is substituted by hydroxy groups at the 3beta and 24-positions, and by an oxo group at position 22. It is also related to or classified as pentacyclic triterpenoid , cyclic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. It is a mannosylinositol phosphophytoceramide and a Man-1-2-Ins-1-P-Cer(t20:0). It derives from an Ins-1-P-Cer(t20:0/24:0).


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol consisting of an ergostane skeleton with double bonds at positions 8(9) and 22. It is an ergostanoid and a 3beta-sterol. It derives from a hydride of a 5alpha-ergostane.


The molecule <smiles>CC(C)=C[C@H]1OC(=O)C(=C1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>CC(C)=C[C@H]1OC(=O)C(=C1)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A  tirucallane triterpenoid  isolated from Dysoxylum lenticellatum. It has the role of plant metabolite .  It is also related to or classified as butenolide  . It is also related to or classified as cyclic terpene ketone , tirucallane triterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide composed of D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.


The molecule <smiles>C1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)Cl</smiles> is a dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.


The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H](CCO)O)O</smiles> is a nucleobase analogue that is uracil substituted with a (1,4-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.


The molecule <smiles>[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>CC(=CCOP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C</smiles> is a polyprenyl glucosyl phosphate in which the glycosyl portion has D-configuration. It is a conjugate acid of a polyprenyl D-glucosyl phosphate(1-).


The molecule <smiles>CC(C)(O)[C@@]1(O)CC(COC1=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> <smiles>CC(C)(O)[C@@]1(O)CC(COC1=O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A   tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has the role of plant metabolite . It is also related to or classified as delta-lactone  . It is also related to or classified as tirucallane triterpenoid .


The molecule <smiles>C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)[O-]</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of 18-hydroxy-9,10-epoxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from an octadecanoate. It is a conjugate base of a 9,10-epoxy-18-hydroxyoctadecanoic acid.


The molecule <smiles>CSCCCCCCC[C@@H](C(=O)O)N</smiles> is an L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a L-polyhomomethionine and a pentahomomethionine. It is a tautomer of a L-pentahomomethionine zwitterion.


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


The molecule <smiles>[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)[C@@H](O)[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol A. Its functional parent is soyasapogenol A . It is a conjugate acid of soyasapogenol A 3-O-beta-glucuronate . It is also related to or classified as beta-D-glucosiduronic acid , triterpenoid saponin .


The molecule <smiles>C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O</smiles> is an azobenzene that consists of two molecules of 4-aminosalicylic acid joined by an azo linkage. A prodrug for mesalazine, an anti-inflammatory drug, it is used (as the disodium salt) in the treatment of inflammatory bowel disease. It has a role as a prodrug and a non-steroidal anti-inflammatory drug. It is a dicarboxylic acid and a member of azobenzenes. It derives from a salicylic acid. It is a conjugate acid of an olsalazine(2-).


The molecule <smiles>C([C@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O)O</smiles> is the open chain form of D-gulose. It is a D-gulose and an aldehydo-gulose. It is an enantiomer of an aldehydo-L-gulose.


The molecule <smiles>CC\C(C)=C/c1cccnc1</smiles> <smiles>CC\C(C)=C/c1cccnc1</smiles> is (Z)-3-(2-methyl-1-butenyl)pyridine. It has the role of metabolite . It is also related to or classified as pyridines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)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)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-12-[(2R)-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@]4(C)C(=O)[O-])O)C)C</smiles> is a 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate resulting from the deprotonation of the carboxy group of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O</smiles> is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol B 3-O-beta-glucuronide. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)NC(=O)C)O)CO)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O</smiles> is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc. The major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.


The molecule <smiles>COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O</smiles> <smiles>COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O</smiles> is A benzylisoquinoline alkaloid isolated from Fumaria vaillantii and Fumaria parviflora. It has the role of plant metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzylisoquinoline alkaloid , azaspiro compound , oxacycle .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1C[C@@H](C[C@H]1C(=O)O)O</smiles> is an L-proline derivative that is trans-4-hydroxy-L-proline in which the amino hydrogen has been replaced by a methyl group. It has a role as a plant metabolite and an anti-HIV-1 agent. It is a L-proline derivative and a pyrrolidine alkaloid. It derives from a trans-4-hydroxy-L-proline.


The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A triterpenoid saponin that is the 3-O-beta-glucuronide of soyasapogenol B. Its functional parent is soyasapogenol B . It is a conjugate acid of soyasapogenol B 3-O-beta-glucuronate . It is also related to or classified as beta-D-glucosiduronic acid , triterpenoid saponin .


The molecule <smiles>C(C(C(=O)O)[S-])C(=O)O.[Au+]</smiles> is a sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom. It is a gold coordination entity and a sulfur-containing carboxylic acid. It derives from a thiomalic acid. It is a conjugate acid of an aurothiomalate(2-).


The molecule <smiles>[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> <smiles>[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21</smiles> is thalictricavine. It has the role of metabolite . It is also related to or classified as alkaloid  .


The molecule <smiles>C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)O</smiles> is a derivative of L-gulonic acid having a keto group at the 3-position. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a L-gulonic acid. It is a conjugate acid of a 3-dehydro-L-gulonate.


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. Its functional parent is (S)-2-trans-abscisic acid . It is also related to or classified as 2-trans-abscisic acid D-glucosyl ester  .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion and a docosanoid anion. It is a conjugate base of an (8S)-cystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.


The molecule <smiles>[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)cc(CCN1C)c23</smiles> <smiles>[H][C@@]12Cc3cc4OCOc4cc3-c3c(OC)c(OC)cc(CCN1C)c23</smiles> is nantenine. It has the role of metabolite . It is also related to or classified as oxoaporphine alkaloid .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O)O)O)O)O</smiles> is an amino pentasaccharide that is 2-acetamido-2-deoxyglucopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by 2-O-(alpha-L-fucopyranosyl)-beta-D-galactopyranosyl and 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups, respectively. It is an amino pentasaccharide and a member of acetamides.


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:2. It derives from a hexadecanoic acid and an (11Z,14Z)-icosadienoic acid.


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)S(=O)(=O)C3=CC=C(C=C3)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)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3S,9S,10R)-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]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CC(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose. Its functional parent is beta-D-glucose . Its functional parent is (S)-2-trans-abscisic acid . It is also related to or classified as (S)-2-trans-abscisic acid D-glucopyranosyl ester  .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)C</smiles> is a sesterterpene that is beta-farnesene in which one of the terminal methyl hydrogens has been replaced by a geranyl group. It has a role as a bacterial metabolite. It is a sesterterpene and a polyene. It derives from a trans-beta-farnesene.


The molecule <smiles>COc1ccc(C[C@H]2N(C)CCc3cc4OCOc4cc23)c(C=O)c1OC</smiles> <smiles>COc1ccc(C[C@H]2N(C)CCc3cc4OCOc4cc23)c(C=O)c1OC</smiles> is canadaline. It has the role of metabolite . It is also related to or classified as isoquinolines .


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)S(=O)(=O)C3=CC=CC=C3</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)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9S,10S)-12-[(2S)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is a GDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a GDP-alpha-D-glucose.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C(O)=O)[C@H]1O</smiles> <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C(O)=O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage. It is also related to or classified as polyprenyl phospho oligosaccharide .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C</smiles> is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3-oxo-Delta(4) steroid and a hemisuccinate. It derives from a succinic acid and an 11alpha-hydroxyprogesterone.


The molecule <smiles>CC1OC=C(OC(C)=O)C(CC(=O)OCCc2ccc(O)c(O)c2)C1C=O</smiles> <smiles>CC1OC=C(OC(C)=O)C(CC(=O)OCCc2ccc(O)c(O)c2)C1C=O</smiles> is oleuropein (aldehyde form). It has the role of metabolite . It is also related to or classified as alcohol  . It is also related to or classified as phenols  .


The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a secondary alcohol.


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA and a 3-hydroxydecanoyl-CoA. It derives from a decanoic acid. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).


The molecule <smiles>[NH3+]CC[C@H]([NH3+])C([O-])=O</smiles> <smiles>[NH3+]CC[C@H]([NH3+])C([O-])=O</smiles> is conjugate acid of L-2,4-diaminobutyric acid. It is a conjugate acid of L-2,4-diaminobutyric acid . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> is any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid. It is also related to or classified as abscisates  .


The molecule <smiles>[Sb](F)(F)(F)(F)F</smiles> <smiles>[Sb](F)(F)(F)(F)F</smiles> is antimony pentafluoride. It has the role of NMR solvent . It has the role of Lewis acid . It is also related to or classified as inorganic fluoride salt , antimony molecular entity .


The molecule <smiles>C[C@H](C[C@H]([C@H](C(C)(C)O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24R* and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetrol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.


The molecule <smiles>C\C=C(\C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1</smiles> <smiles>C\C=C(\C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1</smiles> is oleuropein (dialdehyde form). It has the role of plant metabolite . Its functional parent is hydroxytyrosol . It is also related to or classified as carboxylic ester  . It is also related to or classified as catechols  .  It is also related to or classified as enal  . It is also related to or classified as dialdehyde .


The molecule <smiles>CC(C)[C@@H](C(=O)O)N</smiles> is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3S,9S,10R)-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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]1(CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@](C)(O)CC\C=C(/C)CCC=C(C)C</smiles> <smiles>[H][C@]1(CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@](C)(O)CC\C=C(/C)CCC=C(C)C</smiles> is A tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the     3R,3aR,5aR,7S,9aR,9bR-isomer). It is also related to or classified as tertiary alcohol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as tricyclic triterpenoid .


The molecule <smiles>COC1=C(C=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C=C(C=C3OC)OC)OC</smiles> is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin.


The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2cc(=O)c3c(O)cc(O)cc3o2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2cc(=O)c3c(O)cc(O)cc3o2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A  glycosyloxyflavone that is  luteolin substituted by a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Olea europaea. It has the role of plant metabolite . Its functional parent is luteolin . It is also related to or classified as beta-D-glucoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as trihydroxyflavone , monosaccharide derivative .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)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)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C.Cl</smiles> is the hydrochloride salt of (+)-pilocarpine, a medication used to treat increased pressure inside the eye and dry mouth. It contains a (+)-pilocarpine.


The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylgalactose consisting of alpha-D-mannopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-mannose . Its functional parent is D-galactopyranose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a tetradecenoate that is the conjugate base of myristoleic acid. It has a role as a plant metabolite. It is a conjugate base of a myristoleic acid.


The molecule <smiles>CCCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O</smiles> <smiles>CCCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O</smiles> is Jadomycin DNL. It has the role of metabolite . It is also related to or classified as isoquinolines .


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O</smiles> is a hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It contains a cilazapril.


The molecule <smiles>C(CCC(=O)O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is (5Z,8Z,11Z,14Z)-icosatetraene in which the two methyl groups are replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an icosatetraenedioic acid. It is a conjugate acid of a (5Z,8Z,11Z,14Z)-icosatetraenedioate.


The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-valine. It derives from a L-glutamine and a L-valine.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CCOC(=O)CC(C)=O</smiles> <smiles>CCOC(=O)CC(C)=O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol. It has the role of antibacterial agent . It has the role of flavouring agent . It has the role of plant metabolite . Its functional parent is acetoacetic acid . It is also related to or classified as ethyl ester  .


The molecule <smiles>C(/C(=C\\C(=O)[O-])/C(=O)[O-])C(=O)C(=O)[O-]</smiles> is trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups. It is a conjugate base of a (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid.


The molecule <smiles>CCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O</smiles> <smiles>CCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O</smiles> is Jadomycin DNV. It has the role of metabolite . It is also related to or classified as isoquinolines .


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


The molecule <smiles>CC(=C[C@@H](CC(=C)C=C)O)C</smiles> is a meroterpenoid that is (4R)-octa-2,7-dien-4-ol substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as an animal metabolite. It is a meroterpenoid, a secondary alcohol and an olefinic compound.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>C1=CC=C2C(=C1)C(=C[N]2)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of tryptophanyl radical. It has a role as a bacterial metabolite. It is a D-amino acid radical and a tryptophanyl radical. It derives from a D-tryptophan. It is a conjugate base of a D-tryptophanyl radical cation. It is an enantiomer of a L-tryptophanyl radical.


The molecule <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)CC=CC1=O</smiles> <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)CC=CC1=O</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of Chaetomium metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


The molecule <smiles>CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2</smiles> is the ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity. It has a role as an intravenous anaesthetic and a sedative. It is a member of imidazoles and an ethyl ester. It derives from a 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.


The molecule <smiles>CC1=CC(=C2C=CC=C2C(=C1)C)C</smiles> is a member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has a role as a metabolite. It derives from a hydride of an azulene.


The molecule <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> is an  azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a hydroxy group at position 7, a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 7 and a 5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl group at position 8. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of Chaetomium metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as enone  . It is also related to or classified as organic heterobicyclic compound , azaphilone .


The molecule <smiles>C1=CC(=CC(=C1)OC(=O)C2=CC=CS2)C=C3C(=O)NN(C3=O)C4=CC(=C(C=C4)F)Cl</smiles> <smiles>C1=CC(=CC(=C1)OC(=O)C2=CC=CS2)C=C3C(=O)NN(C3=O)C4=CC(=C(C=C4)F)Cl</smiles> is 2-thiophenecarboxylic acid [3-[[1-(3-chloro-4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]phenyl] ester. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=COC(=C6)[O-])O)CO)O)O)O)O</smiles> is conjugate base of ouabain; major species at pH 7.3. It is a cardenolide glycoside, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabain.


The molecule <smiles>COC(=O)C1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl</smiles> <smiles>COC(=O)C1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl</smiles> is 1-[(4-chlorophenyl)-oxomethyl]-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylic acid methyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O</smiles> <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O</smiles> is conjugate base of S-(hydroxymethyl)glutathione. It has the role of human metabolite . It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl-L-cysteine.


The molecule <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> is an  azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has the role of antineoplastic agent . It has the role of antimalarial . It has the role of Chaetomium metabolite .  It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterotricyclic compound , azaphilone .


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)NC3CCCCC3</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)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9S,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-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COP(=O)(O)OCCN=C(N)N</smiles> is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is a tautomer of a guanidinoethyl methyl phosphate zwitterion.


The molecule <smiles>C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is perfluorinated octanoic acid. It has a role as an environmental contaminant, a xenobiotic, a carcinogenic agent, a surfactant and an endocrine disruptor. It derives from a perfluorooctane and an octanoic acid.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose arising from deprotonation of carboxy and sulfate groups; major species at pH 7.3. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose.


The molecule <smiles>[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O</smiles> is Biexcisusin E, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=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)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,9S,10R)-12-[(2R)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)CCCCCCCCCCC(=O)C1=C(C(N(C1=O)C)C)O</smiles> is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-12-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.


The molecule <smiles>COC1=C(C=CC(=C1)C[NH3+])O</smiles> is an arylmethylammonium that is the conjugate acid of vanillylamine obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of a vanillylamine.


The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>CC/C=C\\CC/C=C/CO</smiles> is a primary allylic alcohol that is (2E,6Z)-nona-2,6-diene in which a hydrogen at position 1 has been replaced by a hydroxy group. It has a role as a flavouring agent, a plant metabolite and a fragrance. It is an alkenyl alcohol, a volatile organic compound, a primary allylic alcohol and a medium-chain primary fatty alcohol.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>C[C@H]1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O</smiles> is a carboxylic acid trianion resulting from the deprotonation of the phosphate group and both carboxy groups of 7,8-dihydromethanopterin. The major species at pH 7.3. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a 7,8-dihydromethanopterin.


The molecule <smiles>[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23CC(=O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O</smiles> is Biexcisusin D, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of carnosic acid. The major species at pH 7.3. It is an abietane diterpenoid, a carbotricyclic compound and a monocarboxylic acid anion. It is a conjugate base of a carnosic acid.


The molecule <smiles>CCCCC/C=C/C/C=C/CCCCCCCC(=O)O</smiles> is an octadecadienoic acid containing two E (trans) double bonds at positions 9 and 12. It has a role as a metabolite. It is an octadecadienoic acid and an omega-6 fatty acid.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cscn1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]</smiles> is an organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio. It contains an atorvastatin(1-).


The molecule <smiles>C(CCC/C=C\\CCCCCCCC(=O)O)CCCC=O</smiles> is a monounsaturated fatty acid that is oleic acid in which the terminal methyl group has been oxidised to the corresponding aldehyde. It is an omega-oxo fatty acid and a monounsaturated fatty acid. It derives from an oleic acid.


The molecule <smiles>[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(C)=O)[C@]3([H])[C@@](C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]34C)OC(C)=O)(C1)C(=O)O[C@]1(CCC2=O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O</smiles> is Biexcisusin C, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O</smiles> is a uroporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a uroporphyrinogen III(8-).


The molecule <smiles>C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O</smiles> is a morphinane alkaloid that is 7,8-dihydromorphine 6-O-methyl ether in which positions 6 and 14 are joined by a -CH2CH2- bridge, one of the hydrogens of the N-methyl group is substituted by cyclopropyl, and a hydrogen at position 7 is substituted by a 2-hydroxy-3,3-dimethylbutan-2-yl group. It has a role as an opioid analgesic, a mu-opioid receptor agonist, a kappa-opioid receptor agonist and a delta-opioid receptor antagonist.


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)C3=CC=CC=C3</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)C3=CC=CC=C3</smiles> is N-[[(3R,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]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CN(C)C1=CC=C(C=C1)C=O</smiles> is a mamber of the class of benzaldehydes carrying a dimethylamino substituent at position 4. Used as an indicator for detection of indoles and hydrazine. It has a role as a chromogenic compound. It is a member of benzaldehydes, a substituted aniline and a tertiary amino compound.


The molecule <smiles>CC(CCCCCCCCCCCCCC(=O)O)CO</smiles> is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of isoheptadecanoic acid. It is a branched-chain saturated fatty acid, a hydroxy fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an isoheptadecanoic acid. It is a conjugate acid of an omega-hydroxy-15-methylpalmitate.


The molecule <smiles>[H][C@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C1=C2CC[C@@]2(O1)C(=O)[C@@]13C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]1([H])[C@H](C[C@@]2([H])C3)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]4(C)[C@@H](O)C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C1=C2CC[C@@]2(O1)C(=O)[C@@]13C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]1([H])[C@H](C[C@@]2([H])C3)OC(C)=O)OC(C)=O</smiles> is Biexcisusin B, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with hydroxylation at C-2 of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/2-OH-24:0).


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


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>C(=C/C=C\CCCCC)\C(OCC)=O</smiles> <smiles>C(=C/C=C\CCCCC)\C(OCC)=O</smiles> is A fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E,4E)-deca-2,4-dienoic acid with the hydroxy group of ethanol. It has the role of flavouring agent . It has the role of fragrance . It has the role of plant metabolite . It has the role of kairomone . Its functional parent is (2E,4E)-deca-2,4-dienoic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O)O</smiles> is a guanosine 5'-phosphate. It derives from a GTP. It is a conjugate base of a 7-methyl-GTP(1+). It is a conjugate acid of a 7-methyl-GTP(3-).


The molecule <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]4(C)[C@H](C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C(=O)[C@]2(O)CC[C@@]1(O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O)OC(C)=O</smiles> <smiles>[H][C@]12C[C@H](O)[C@@]3([H])[C@]4(C)[C@H](C[C@H](OC(C)=O)C(C)(C)[C@@]4([H])[C@@H](O)C[C@]3(C1)C(=O)[C@]2(O)CC[C@@]1(O)C(=O)[C@@]23C[C@H](O)[C@]4([H])C(C)(C)[C@H](C[C@H](O)[C@@]4(C)[C@]2([H])[C@H](C[C@@]1([H])C3)OC(C)=O)OC(C)=O)OC(C)=O</smiles> is Biexcisusin A, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .


The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1N)O)O)OP(=O)(O)O)O)O</smiles> is a scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of a 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-).


The molecule <smiles>CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP(O)(=O)OP(O)(O)=O</smiles> is A monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. Its functional parent is (-)-borneol . It is a conjugate acid of (-)-bornyl diphosphate(3-) . It is also related to or classified as bornane monoterpenoid , monoterpenyl phosphate .


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN)C1CCCCC1)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>C(CC(=O)NP(=O)([O-])[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is an organic phosphoramidate anion obtained by deprotonation of the phosphoramidate and carboxy groups as well as protonation of the amino group of N(5)-phospho-L-glutamine; major species at pH 7.3. It is an organic phosphoramidate anion and an alpha-amino-acid anion.


The molecule <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCCCCCCCC</smiles> <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCCCCCCCC</smiles> is squamostatin-D. It has the role of metabolite . It is also related to or classified as polyketide  .


The molecule <smiles>CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O</smiles> is a secondary amino compound formally derived from ammonia by replacing two of the hydrogens by 2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl and 4-phenylbutan-2-yl groups. It is an adrenergic antagonist used to treat high blood pressure. It has a role as an antihypertensive agent, a sympatholytic agent, an alpha-adrenergic antagonist and a beta-adrenergic antagonist. It is a member of benzamides and a secondary amino 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)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O</smiles> is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16R-configuration. It is the pharmacologically active diastereoisomeric component of misoprostol. It has a role as an anti-ulcer drug, an oxytocic and an abortifacient. It is an enantiomer of an (11S,16R)-misoprostol.


The molecule <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCC[C@@H](O)CCCCCC</smiles> <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCC[C@@H](O)CCCCCC</smiles> is squamostatin-A. It has the role of metabolite . It is also related to or classified as polyketide  .


The molecule <smiles>C1=CC(=O)OC1=O</smiles> is a cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a member of furans.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)O</smiles> is a 1-acyl-sn-glycero-3-phosphoglycero(1-) in which the 1-acyl substituent is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>COC1=C2C=C(CCC(=O)CCCCC3=C(C(=C(O2)C=C3)OC)O)C=C1</smiles> is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.


The molecule <smiles>[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O)[C@@H](O)CCCCCCCCCC</smiles> <smiles>[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCCC[C@@H](O)CC1=C[C@H](C)OC1=O)[C@@H](O)CCCCCCCCCC</smiles> is bullatacin. It has the role of metabolite . It is also related to or classified as polyketide  .


The molecule <smiles>CC1=C(C(CCC1=O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C</smiles> is a retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxoretinoic acid.


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O</smiles> is a flavonoid oxoanion that is the conjugate base of isorhamnetin, arising from the deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of an isorhamnetin.


The molecule <smiles>CC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of an alanine.


The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1CC1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


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)CC3=CC=C(C=C3)C(=O)O</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)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (8R)-8-hydroxynonanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, a 3-hydroxy carboxylic acid and a dihydroxy monocarboxylic acid. It derives from an (8R)-8-hydroxynonanoic acid.


The molecule <smiles>[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCC[C@H](O)CCC1=C[C@H](C)OC1=O)[C@H](O)CCCCCCCCCC</smiles> <smiles>[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@H](O)CCCCCCCCC[C@H](O)CCC1=C[C@H](C)OC1=O)[C@H](O)CCCCCCCCCC</smiles> is uvarigrandin A. It has the role of metabolite . It is also related to or classified as polyketide  .


The molecule <smiles>CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=CS2</smiles> <smiles>CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=CS2</smiles> is 2-[3-oxo-1-[[[oxo(thiophen-2-yl)methyl]amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid propan-2-yl ester.  It is also related to or classified as isopropyl ester  . It is also related to or classified as piperazines .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10R)-12-[(2R)-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]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/24:0).


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


The molecule <smiles>COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CS2</smiles> <smiles>COC1=CC=C(C=C1)C=CC(=O)NC(=S)NNC(=O)C2=CC=CS2</smiles> is 3-(4-methoxyphenyl)-N-[[[oxo(thiophen-2-yl)methyl]hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. It derives from a ribothymidine. It is a conjugate acid of a TDP(3-).


The molecule <smiles>CCCCCCC/C=C/C=C/CC(=O)O</smiles> is a tridecadienoic acid with double bonds at positions 3 and 5 (both E isomer). It has a role as a metabolite.


The molecule <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)CCCCC</smiles> <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)CCCCC</smiles> is Annosquatin-II, (rel)-. It has the role of metabolite . It is also related to or classified as polyketide  .


The molecule <smiles>CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)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)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)O)O.[Na+]</smiles> is a neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, onr fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a glycoside, a neoglycolipid and an oligosaccharide sulfate. It contains a delta-lactam ring.


The molecule <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(CC2=CC3=C(C=C2)OCO3)CC(=O)NC4CCCC4</smiles> <smiles>CC1=CC(=NO1)NC(=O)CCC(=O)N(CC2=CC3=C(C=C2)OCO3)CC(=O)NC4CCCC4</smiles> is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-3-isoxazolyl)butanediamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O</smiles> is a disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage. It is an amino disaccharide and a galactosamine oligosaccharide.


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


The molecule <smiles>CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 24-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)[C@@H](O)CCCC</smiles> <smiles>[H][C@]1(CC[C@@H](CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@]1([H])CC[C@]([H])(O1)[C@@H](O)[C@@H](O)CCCC</smiles> is Annosquatin-I, (rel)-. It has the role of metabolite . It is also related to or classified as polyketide  .


The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, two L-leucine units, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-aspartic acid.


The molecule <smiles>C1=CC2=C(C=C1NC(=O)CCCC(=O)[O-])NC(=[NH+]2)N</smiles> is a zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid. It is a zwitterion and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid.


The molecule <smiles>CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC(C)CC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)OO2)O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a secondary allylic alcohol. It derives from a prostaglandin H2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCC(O)CCCCCCCCCCC)[C@H](O)CCCCCCCC1=C[C@H](C)OC1=O</smiles> <smiles>[H][C@@]1(CC[C@@]([H])(O1)[C@@]1([H])CC[C@@]([H])(O1)[C@@H](O)CCCC(O)CCCCCCCCCCC)[C@H](O)CCCCCCCC1=C[C@H](C)OC1=O</smiles> is Annosquacin-I, (rel)-. It has the role of metabolite . It is also related to or classified as polyketide  .


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


The molecule <smiles>CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C</smiles> is a retinoid consisting of 3,7-dimethylnona-2,4,6,8-tetraen-1-ol substituted at position 9 by a 2,6,6-trimethylcyclohex-1-en-1-yl group (geometry of the four exocyclic double bonds is not specified). It has a role as a human metabolite. It is a primary alcohol and a retinoid.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


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)C3=CC=NC=C3</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)C3=CC=NC=C3</smiles> is N-[[(3S,9R,10R)-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](C1=CC=CC=C1)N[C@@H](NCC(O)O)NC2=CC=C(C=C2)CN</smiles> is an optically active tetramine epitope consisting of three separate amino substituents attached to a central carbon. It has a role as an epitope. It is a tetramine and an aldehyde hydrate.


The molecule <smiles>COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is vanilloloside. It has the role of metabolite . It is also related to or classified as glycoside  .


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


The molecule <smiles>C[C@@H]1CC[C@@H](C2=CC(=C)CC[C@@H]12)C(C)C</smiles> is a carbobicyclic compound that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted at positions 1, 4, and 7 by a propan-2-yl, methyl and methylidene groups, respectively (the 1R,4R,4aS-diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.


The molecule <smiles>CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C</smiles> is a chromenol that is 2H-chromene-5,7-diol substituted by geminal methyl groups at position 2, a 2-methylbutanoyl group at position 8 and a 2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl group at position 6. Isolated from Mallotus philippensis, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a histamine antagonist. It is a chromenol, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


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)S(=O)(=O)C3=CC=C(C=C3)OC</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)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(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]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic pyrimidine nucleotide having cytosine as the nucleobase. It has a role as a human metabolite. It is a conjugate acid of a 3',5'-cyclic CMP(1-).


The molecule <smiles>COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC</smiles> <smiles>COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC</smiles> is koaburside. It has the role of metabolite . It is also related to or classified as glycoside  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C/C(=O)C)/O</smiles> is an enone that is 3-penten-2-one carrying an additional hydroxy substituent at position 4. It is an enol and an enone.


The molecule <smiles>O1[C@@H](O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of beta-D-glucopyranose and D-glucitol residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-glucitol . It is also related to or classified as glycosyl alditol .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide  .


The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=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</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of neurosporaxanthin. The major species at pH 7.3. It is a conjugate base of a neurosporaxanthin.


The molecule <smiles>COc1cc(ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1Oc2c(OC)cc(CCCO)cc2[C@H]1CO</smiles> <smiles>COc1cc(ccc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1Oc2c(OC)cc(CCCO)cc2[C@H]1CO</smiles> is Icariside E4. It has the role of metabolite . It is also related to or classified as benzofurans .


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)CC3=CC=NC=C3</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)CC3=CC=NC=C3</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O</smiles> is an anthracycline, a member of tetracenequinones, a methyl ester and a tertiary alcohol. It has a role as an antineoplastic agent.


The molecule <smiles>C(=C/CCCCC)\C=C\C(O)=O</smiles> <smiles>C(=C/CCCCC)\C=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is decanoic acid (capric acid) which has been dehydrogenated to introduce double bonds with E configuration at positions 2-3 and 4-5.  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid .


The molecule <smiles>CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3</smiles> is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a chloro group at position 7, a methyl group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant, an anxiolytic drug, an anticonvulsant and a sedative. It is a 1,4-benzodiazepinone and an organochlorine compound.


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


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It has the role of epitope . It is also related to or classified as glycopeptide  .


The molecule <smiles>C[C@@H](C(=O)O)OS(=O)(=O)O</smiles> is a 2-O-sulfolactic acid. It is a conjugate acid of a (S)-2-O-sulfonatolactate(2-). It is an enantiomer of a (R)-2-O-sulfolactic acid.


The molecule <smiles>COc1cc(CO)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> <smiles>COc1cc(CO)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is 4-hydroxymethyl-2-methoxyphenyl-1-O-beta-D-apiofuranosyl-(1->6)-O-beta-D-glucopyranoside. It has the role of metabolite . It is also related to or classified as glycoside  .


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


The molecule <smiles>CCCCCCCCC(=O)NCC1=CC(=C(C=C1I)O)OC</smiles> <smiles>CCCCCCCCC(=O)NCC1=CC(=C(C=C1I)O)OC</smiles> is N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]nonanamide. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .