The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)OCCN)O)CO)CO)O)O</smiles> is a decasaccharide derivative consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other, with a 2-aminoethyl group linked glycosidically to the galactose residue at the reducing end. It is a decasaccharide derivative and a glycoside. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)]-beta-D-Galp.


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=CC4=C(C=C3)OCO4</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=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]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]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCCC\C=C/C(=O)NCCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCNC1=O</smiles> <smiles>CCCCCCCCCCCCCCCCC\C=C/C(=O)NCCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCNC1=O</smiles> is A carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is lipid-soluble and acts as an antigen. It has the role of antigen . It is also related to or classified as lactam  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as 1,3-oxazoles .


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)CCCN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9R,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-methylbutanamide. 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]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of a linear chain of four alpha-linked D-mannose residues, with an N-acetyl glucosamine residue joined to residue 3, also via an alpha-linkage. It is a glucosamine oligosaccharide, an amino pentasaccharide and a (1->3)-alpha-D-mannooligosaccharide derivative.


The molecule <smiles>COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC</smiles> <smiles>COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC</smiles> is 3,4,5-trimethoxyphenyl-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>CCOC(=O)C1=C(N=C(S1)NC(=O)CSC2=NC(=C(C(=O)N2)CC3=CC=CC=C3)O)C</smiles> <smiles>CCOC(=O)C1=C(N=C(S1)NC(=O)CSC2=NC(=C(C(=O)N2)CC3=CC=CC=C3)O)C</smiles> is 2-[[2-[[4-hydroxy-6-oxo-5-(phenylmethyl)-1H-pyrimidin-2-yl]thio]-1-oxoethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC[C@@H](C(=O)NCC(=O)O)NC(=O)CCC(=O)C(=O)O</smiles> is a dipeptide that is N-[(2S)-2-aminobutanoyl]glycine in which the terminal amino group has been acylated by formal condensation of the 5-carboxy group of 2-oxopentanedioic acid. It is a dipeptide, a secondary carboxamide and an oxo dicarboxylic acid. It is a conjugate acid of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-).


The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)OC(=O)C)O)C)C)C)C)O)O</smiles> is a cardenolide glycoside that is the 16-acetate of gitoxin. It is a cardenolide glycoside and an acetate ester. It derives from a gitoxin.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 2-phosphate; major species at pH 7.3. It is also related to or classified as myo-inositol phosphate(2-) .


The molecule <smiles>COC1=C(C(=C2C(=C1O)C=CC(=O)O2)O)O</smiles> is a hydroxycoumarin that is fraxetin which has been substituted by an additional hydroxy group at positions 5. It is the primary molecule exuded by Arabidopsis thaliana roots in response to iron deficiency. It has a role as an Arabidopsis thaliana metabolite. It is a hydroxycoumarin and an aromatic ether. It derives from a fraxetin.


The molecule <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(O)c(c1)C(=O)OC</smiles> <smiles>[H][C@]1(OC[C@](O)(CO)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(O)c(c1)C(=O)OC</smiles> is Saccharumoside D. It has the role of metabolite . It is also related to or classified as glycoside  .


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,9R,10S)-12-[(2S)-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>CCC(C)(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]5CCCN5C(=O)C(C(C6=CC=C(C=C6)Br)O)NC(=O)[C@@H](C)NC=O</smiles> is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cyclodepsipeptide and an organosulfonic acid.


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)C)[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)C)[C@H](C)CO)C)CNC</smiles> is N-[(3S,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O</smiles> is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.


The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate in which the phosphate group is located at the 2-position. It is a conjugate acid of 1D-myo-inositol 2-phosphate(2-) . It is also related to or classified as myo-inositol monophosphate .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)O[13CH3]</smiles> is a (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has a role as an isotopic tracer and a diagnostic agent. It is a (13)C-modified compound, a member of acetamides and an aromatic ether.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)OS(=O)(=O)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-D-glucosamine.


The molecule <smiles>COC(=O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O</smiles> <smiles>COC(=O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O</smiles> is Saccharumoside C. 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)C3=CC=NC=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)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl</smiles> is a monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>COC1=C(CC=C(C)C)C(=C(O)C=C1O)C1=COC2=CC(O)=CC=C2C1=O</smiles> <smiles>COC1=C(CC=C(C)C)C(=C(O)C=C1O)C1=COC2=CC(O)=CC=C2C1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 4' and 6', a methoxy group at position 3' and a prenyl group at position 2'. A characteristic estrogen-like isoflavonoid produced in Pueraria candollei var. mirifica (Leguminosae), which has long been used as a folk medicine for rejuvenation in Thailand. It has the role of phytoestrogen . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CC)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CC)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose. It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).


The molecule <smiles>C[C@H]1[C@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC</smiles> is an indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16. It is an indole alkaloid, a member of quinolizines, a carboxylic ester, an iminium betaine and a zwitterion. It is a conjugate base of a serpentine(1+). It derives from a hydride of a 18-oxayohimban.


The molecule <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Saccharumoside B. It has the role of metabolite . It is also related to or classified as tannin .


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC</smiles> is a tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid.


The molecule <smiles>CN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC(=O)O</smiles> <smiles>CN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC(=O)O</smiles> is 2-[5-[2-(3-methyl-2-thiazolidinylidene)ethylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O</smiles> is a flavanone glycoside that is (S)-naringenin attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a flavanone glycoside, a cinnamate ester, a dihydroxyflavanone, a beta-D-glucoside and a (2S)-flavan-4-one. It derives from a (S)-naringenin and a trans-4-coumaric acid.


The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose. It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC1CNC(=O)\C=C(/O)\C=C\C(\C)=C\C=C\C(O)C(O)C(O)C(=O)\C=C/C=C/C(/C)=C/C=C/C=C/1</smiles> <smiles>CC1CNC(=O)\C=C(/O)\C=C\C(\C)=C\C=C\C(O)C(O)C(O)C(=O)\C=C/C=C/C(/C)=C/C=C/C=C/1</smiles> is A polyene macrocyclic lactam with formula C28H35NO6. It was isolated from an actinomycete, Streptomyces sp. and displays antifungal activity against amphotericin B-resistant Candida albicans. It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as lactam  .   It is also related to or classified as enol  . It is also related to or classified as enone  . It is also related to or classified as enamide  . It is also related to or classified as polyene antibiotic , tetrol , azamacrocycle .


The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]</smiles> is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor and an antiparkinson drug. It is a member of benzophenones, a member of 2-nitrophenols and a member of catechols.


The molecule <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Saccharumoside A. It has the role of metabolite . It is also related to or classified as tannin .


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)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from a beta-D-glucose and a N-acetyl-beta-D-glucosamine.


The molecule <smiles>C1=CN(C(=S)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a 2-thiocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position. It has the role of carbohydrate allergen . Its functional parent is alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide , amino tetrasaccharide .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.


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)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.


The molecule <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as formate ester , eunicellin diterpenoid , oxacycle .


The molecule <smiles>CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoate and a heptanoate. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a 4-coumaroyl substituent at position 1. It derives from a trans-4-coumaric acid.


The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5. It derives from a myo-inositol. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has the role of carbohydrate allergen . It is also related to or classified as amino trisaccharide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent . It has the role of coral metabolite . Its functional parent is hexadecanoic acid . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as eunicellin diterpenoid , oxacycle .


The molecule <smiles>CC(C)(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. It derives from an isobutylglucosinolate. It is a conjugate base of a glucoconringiin.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-glutamine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-glutamine(1-). It is a conjugate base of a N-oleoyl-L-glutamine.


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O</smiles> is A UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component. It is a conjugate acid of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-) . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1</smiles> <smiles>CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent . It has the role of coral metabolite . Its functional parent is tetradecanoic acid . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  .  It is also related to or classified as tetradecanoate ester  . It is also related to or classified as eunicellin diterpenoid , oxacycle .


The molecule <smiles>CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.O.[Na+]</smiles> is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has a role as an antimicrobial agent, an antiinfective agent and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is an organic sodium salt and a hydrate. It contains a member of sulfacetamide sodium anhydrous.


The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)OC</smiles> is a member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 2-O,3-dimethylflaviolin-7-olate.


The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a naphthoate ester obtained by formal condensation of the carboxy group of 1-naphthoic acid with the phenolic hydroxy group of 4-nitrophenol. It derives from a 4-nitrophenol.


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of oleic acid with stearyl alcohol. It derives from an oleic acid and an octadecan-1-ol.


The molecule <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as eunicellin diterpenoid , oxacycle .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It contains a ferulate.


The molecule <smiles>CCCCCC/C=C/CCCC(=O)[O-]</smiles> is a dodecenoate that is the conjugate base of 5-dodecenoic acid. It has a role as a human metabolite. It is a conjugate base of a 5-dodecenoic acid.


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position. It has the role of carbohydrate allergen . It is also related to or classified as tetrasaccharide  .


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,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-(1-naphthalenyl)urea. 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]1C[C@H](OC(C)=O)[C@@]2(CO2)[C@@H]2[C@H]3CC(=C)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@H]12</smiles> <smiles>CC(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(CO2)[C@@H]2[C@H]3CC(=C)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@H]12</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as eunicellin diterpenoid , oxacycle .


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)C)[C@H](C)CO)C)CN(C)CC4CC4</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)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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-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)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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>CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-]</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group. It is a conjugate base of a loxoprofen.


The molecule <smiles>CC1=C(C(=O)C(=CC1=O)CC=C(C)C)C</smiles> is a polyprenylbenzoquinone that is 2,3-dimethylbenzoquinone with a polyprenyl side chain at position 5. There are several naturally-occurring plastoquinones with side chains of different length (containing between 6 and 9 isoprene units).


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> is A UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component. It is a conjugate acid of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-) . It is also related to or classified as secondary alpha-hydroxy ketone  . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[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=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=C(NC=N1)/C=C\\C(=O)O</smiles> is a urocanic acid in which the double bond of the carboxyethene moiety has Z configuration. It is a conjugate acid of a cis-urocanate.


The molecule <smiles>CC(C)[C@@H]1C2[C@H]3O[C@H](CC(=C)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>CC(C)[C@@H]1C2[C@H]3O[C@H](CC(=C)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent . It has the role of coral metabolite . It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as eunicellin diterpenoid , oxacycle .


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


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]</smiles> is a cationic sphingoid that is the conjugate acid of 3-dehydrosphinganine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 3-dehydrosphinganine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C80 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-icosylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.


The molecule <smiles>COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC</smiles> is a piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).


The molecule <smiles>CC(C=O)C1=CC=CC=C1</smiles> is a member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3.


The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)C1=O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(=O)OC1=C(OC(C)=O)C2=C(C=C1)C(C)=CC(=O)O2</smiles> <smiles>CC(=O)OC1=C(OC(C)=O)C2=C(C=C1)C(C)=CC(=O)O2</smiles> is A coumarin substituted by a methyl group at position 4 and by acetyloxy groups at positions 7 and 8. It exhibits strong antioxidant and radical scavenging properties. It has the role of radical scavenger . It has the role of pro-angiogenic agent . Its functional parent is 7,8-dihydroxy-4-methyl-1-benzopyran-2-one .  It is also related to or classified as acetate ester  . It is also related to or classified as diester  . It is also related to or classified as coumarins .


The molecule <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It is the C-7 epimer of Klymollin A. It has the role of coral metabolite . It is also related to or classified as organochlorine compound  .   It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as oxacycle , cyclic ketone , eunicellin diterpenoid .


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=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)CC3=CC=CC=C3</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA.


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,9R,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-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COP(=O)([O-])OC[C@H](CO)O</smiles> is an anionic phospholipid that is the conjugate base of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-).


The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched trisaccharide consisting of beta-D-mannose having beta-D-xylosyl and alpha-D-mannosyl residues attached at the 2- and 6-positions respectively. It is also related to or classified as trisaccharide .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[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=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,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]urea. 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]1[C@H]2[C@H]3O[C@H](C[C@@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@@H](C)C(=O)CC[C@@]3(C)OC(C)=O)[C@H]2[C@](O)(CCl)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of coral metabolite . It is also related to or classified as organochlorine compound  .   It is also related to or classified as acetate ester  . It is also related to or classified as macrocycle  . It is also related to or classified as oxacycle , cyclic ketone , eunicellin diterpenoid .


The molecule <smiles>C(C[C@H](C(=O)O)N)CC(=O)O</smiles> is an optically active form of 2-aminoadipic acid having D-configuration. It has a role as a metabolite. It is an enantiomer of a L-2-aminoadipic acid.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a branched amino nonasaccharide consisting of an alpha-D-galactosamine residue to which are attached (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide branches. It is an amino nonasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[N+](C)(C)NCCC(=O)[O-]</smiles> is an ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatment of heart failure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. It has a role as a cardioprotective agent, a neuroprotective agent and an EC 1.14.11.1 (gamma-butyrobetaine dioxygenase) inhibitor.


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-talose as the amino sugar component. It is a conjugate acid of UDP-2-acetamido-2,6-dideoxy-beta-L-talose(2-) . It is also related to or classified as UDP-sugar  .


The molecule <smiles>COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>COc1cc(ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is 4-(beta-D-glucopyranosyloxy)-3-methoxybenzoic acid. It has the role of metabolite . It is also related to or classified as tannin .


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)C3CCCCC3</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)C3CCCCC3</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-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]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCC=O)O)O)O</smiles> is an alpha-L-rhamnoside consisting of butanal having an alpha-L-rhamnosyloxy group attached at the 4-position. It is an alpha-L-rhamnoside and an aldehyde.


The molecule <smiles>CCC(C)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocochlearin(1-).


The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)[C@@H]1O</smiles> is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[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)C3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]</smiles> is a symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a neurotransmitter agent. It is a quaternary ammonium salt and an organic chloride salt.


The molecule <smiles>CCCCC[C@@H](O)\C=C/C(O)=O</smiles> <smiles>CCCCC[C@@H](O)\C=C/C(O)=O</smiles> is (2Z,4R)-hydroxynon-2-enoic acid. It has the role of metabolite . It is also related to or classified as carbonyl compound .


The molecule <smiles>C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N</smiles> is a carbohydrazide, a L-glutamic acid derivative, a member of benzyl alcohols and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an agaritine zwitterion.


The molecule <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]</smiles> is a chloride salt in which the negative charge of the chloride ions is balanced by succinylcholine dications. It has a role as a muscle relaxant. It contains a succinylcholine.


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)NC3=C(ON=C3C)C</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 2 has been converted to the corresponding 2-O-beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose.


The molecule <smiles>CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with propionic acid. It has the role of mouse metabolite . Its functional parent is adenosine 5'-monophosphate . Its functional parent is propionic acid . It is a conjugate acid of propanoyl-AMP(1-) . It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>C(CNCC(=O)O)NCC(=O)O</smiles> is an ethylenediamine derivative in which two of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a glycine derivative, a polyamino carboxylic acid and an amino dicarboxylic acid. It is a conjugate acid of an ethylenediaminediacetate(1-).


The molecule <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC(=O)C3=C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC(=O)C3=C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is rel-(2R,5S,10S)-10-Methyl-6-methylene-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]decan-8-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>CC(C)CCC(=O)O</smiles> is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.


The molecule <smiles>C[C@H]1CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C</smiles> is a withanolide that is (22R,25S)-22,26-epoxycholesta-1,4-dien-26-one substituted by an oxo group at position 3 and an acetoxy group at position 18. Isolated from Paraminabea acronocephala, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is a delta-lactone, a cholestanoid, an organic heterotetracyclic compound, a withanolide, an enone and an acetate ester.


The molecule <smiles>COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O</smiles> <smiles>COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O</smiles> is carboxylate anion of demethylsulochrin. It is a conjugate acid of demethylsulochrin(2-) . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)O</smiles> is a fatty acid amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the amino group of glycine. It has a role as a human metabolite. It is a N-acylglycine 16:1 and a fatty amide. It derives from a palmitoleic acid. It is a conjugate acid of a N-[(9Z)-hexadecenoyl]glycinate.


The molecule <smiles>CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of propanoyl-AMP; major species at pH 7.3. Its functional parent is adenosine 5'-monophosphate . Its functional parent is propionic acid . It is also related to or classified as organophosphate oxoanion .


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)C3=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)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-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-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]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@@H](OO)C3=C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@@H](OO)C3=C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is rel-(2R,5S,7R,10S)-7-Hydroperoxy-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]-10-methyl-6-methylenespiro[4.5]-decane. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>COC1=CC(=CC2=C1OCO2)C=C3C(=O)SC(=N3)SCC=C</smiles> <smiles>COC1=CC(=CC2=C1OCO2)C=C3C(=O)SC(=N3)SCC=C</smiles> is 4-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(prop-2-enylthio)-5-thiazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\\C/C=C\\CC=C)[O-]</smiles> is an organic anion which is obtained by removal of a proton from the hydroxy group of sorgoleone. The major form of sorgoleone at pH 7.3. It is a conjugate base of a sorgoleone.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-henicosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)OP(O)(=O)OP(O)(O)=O</smiles> is A 5-O-phosphono-D-ribofuranosyl diphosphate with a beta-configuration at the anomeric position. It is also related to or classified as 5-O-phosphono-D-ribofuranosyl diphosphate  .


The molecule <smiles>C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N)N</smiles> is an organic triphosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a triphosphate group. It is the active metabolite of remdesivir. It has a role as a drug metabolite, an antiviral drug and an anticoronaviral agent. It is a C-nucleoside, an aromatic amine, a nitrile, a pyrrolotriazine and an organic triphosphate. It derives from a GS-441524.


The molecule <smiles>CCCCCCC/C=C/C=O</smiles> is a dec-2-enal in which the olefinic double bond has E configuration. It has a role as an alarm pheromone, a nematicide and a mutagen.


The molecule <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(C=O)=C3C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(C=O)=C3C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is rel-(4S,5S,7R)-1,4-Dimethyl-7-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.4]non-1-ene-2-carbaldehyde. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C1=CC=C(C=C1)COC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-carbobenzyloxy-glycylglycyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a tripeptide.


The molecule <smiles>C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(C)(C)O</smiles> is a pentacyclic triterpenoid that is lupane in which the hydrogens at the 3beta and 20 positions are substituted by hydroxy groups. It is a pentacyclic triterpenoid, a secondary alcohol and a tertiary alcohol.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)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)NC(=O)NC3=CC=C(C=C3)OC)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-[(3R,9S,10R)-12-[(2S)-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]-3-(4-methoxyphenyl)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]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@H](O)C3=C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@H](O)C3=C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is rel-(2R,5S,7S,10S)-10-Methyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]-6-methylenespiro[4.5]decan-7-ol. It has the role of metabolite . It is also related to or classified as terpene 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)C)[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)C)[C@H](C)CO)C)CNC</smiles> is N-[(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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@@H](C6=C(C(=CC=C6)O)OC)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a neolignan and a member of phenols.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se])C(=O)[O-]</smiles> is a histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine substituted by a selenoxo group at position 2 on the imidazole ring. A selenium-containing antioxidant found in tuna blood. It has a role as a fungal metabolite, a marine metabolite and an antioxidant. It is an amino-acid betaine and a L-histidine derivative.


The molecule <smiles>C([C@H](C(=O)[O-])N)S</smiles> is the D-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteine and a D-cysteine zwitterion. It is a conjugate acid of a D-cysteinate(2-). It is an enantiomer of a L-cysteinate(1-).


The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)(C)C</smiles> <smiles>CSCC[C@H](NC(=O)[C@@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)C(C)(C)C</smiles> is A synthetic seven-membered oligopeptide comprising Ac-Cha, Arg, MePhg, Met, Ala, Ser and tLeu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>CCCN1N=C(N=N1)NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)Cl</smiles> <smiles>CCCN1N=C(N=N1)NC(=O)C2=CC=C(O2)C3=CC(=CC=C3)Cl</smiles> is 5-(3-chlorophenyl)-N-(2-propyl-5-tetrazolyl)-2-furancarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(=O)C=C3C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CC(=O)C=C3C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is rel-(2R,5S,10S)-6,10-Dimethyl-2-[(1-methyl-1-beta-D-fucopyranosyloxy)ethyl]spiro[4.5]dec-6-en-8-one. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O</smiles> is a monocarboxylic acid that is thyroacetic acid carrying four iodo substituents at positions 3, 3', 5 and 5'. It has a role as a thyroid hormone, a human metabolite and an apoptosis inducer. It is an iodophenol, a 2-halophenol, a monocarboxylic acid and an aromatic ether.


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


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)N</smiles> is a hydroxykynurenine that is kynurenine bearing a hydroxy group at the position 5. It has a role as a human metabolite.


The molecule <smiles>[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)N)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)COP(=O)(O)O)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.


The molecule <smiles>C[C@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NC1CCc2cccc3CC(N(C1=O)c23)C(=O)NC(CO)CO</smiles> <smiles>C[C@H](N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)NC1CCc2cccc3CC(N(C1=O)c23)C(=O)NC(CO)CO</smiles> is A synthetic tetrapeptide comprising Ac-Cha, Arg, MeAla and Haic-NHCH(CH2OH)2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .


The molecule <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC=C3C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>C[C@H]1O[C@@H](OC(C)(C)[C@@H]2CC[C@]3(C2)[C@@H](C)CCC=C3C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is Hinesol beta-D-fucopyranoside, (rel)-. It has the role of metabolite . It is also related to or classified as terpene glycoside .


The molecule <smiles>C1=CC=C(C=C1)CCNC(=O)COP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O</smiles> is an optically active monocarboxylic acid also having amide and phosphonate functional groups. It has a role as an epitope. It is a monocarboxylic acid, an organic phosphonate and a dicarboxylic acid monoamide. It derives from a glutaric acid.


The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycine and L-methionine residues. It has a role as a metabolite. It is a tautomer of a Gly-Met zwitterion.


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=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)CC3=CC=CC=C3</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)O)C</smiles> is a steroid antibiotic that is isolated from the fermentation broth of Fusidium coccineum. It has a role as a protein synthesis inhibitor, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an Escherichia coli metabolite. It is a 3alpha-hydroxy steroid, an 11alpha-hydroxy steroid, a sterol ester, a steroid acid, an alpha,beta-unsaturated monocarboxylic acid and a steroid antibiotic. It is a conjugate acid of a fusidate. It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> <smiles>CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O</smiles> is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Ala, Odapdc, Ser and Leu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


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)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)OC)[C@H](C)CO)C)CNC</smiles> is N-[(3R,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)\C=C/C(O)=O</smiles> <smiles>CC(=O)\C=C/C(O)=O</smiles> is A 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone. Its functional parent is pent-2-enoic acid . It is also related to or classified as 4-oxo monocarboxylic acid .


The molecule <smiles>COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC</smiles> <smiles>COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC</smiles> is Tracheloside. It has the role of metabolite . It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>C(CCl)Cl</smiles> is a member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has a role as a non-polar solvent and a mutagen.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O</smiles> is a dihydroxyicosatetraenoic acid (7E,9E,11Z,14Z)-icosatetraenoic acid in which the two hydroxy substituents are located at positions 5S and 6R. It is a conjugate acid of a (5S,6R)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoate.


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


The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O</smiles> is a dicarboxylic acid monoester, a dipeptide, an ethyl ester, a secondary amino compound, a tertiary carboxamide and an organic heterobicyclic compound. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor.


The molecule <smiles>CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> <smiles>CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](CSCNC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A seven-membered oligopeptide comprising Ac-Cha, Arg, Ala, Met, Cys(Acm), Ser and Leu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide  .


The molecule <smiles>OC(=O)CCCC(\C=C\c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1</smiles> <smiles>OC(=O)CCCC(\C=C\c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c2OC(CC(=O)c2c1O)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and 6-carboxy-1-phenylhex-1-en-3-yl groups at positions 6 and 8 respectively. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has the role of antiviral agent . It has the role of plant metabolite . It is also related to or classified as dicarboxylic acid , dihydroxyflavanone .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)NCCCCN)NC(=O)[C@@H]2[C@H](O2)C(=O)O)O</smiles> is a carboxamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a member of phenols and a dicarboxylic acid monoamide.


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)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=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(NC(=C1C(=O)NCCCN)C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O</smiles> is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. It is a member of pyrroles, a monocarboxylic acid amide, an organofluorine compound and a member of oxindoles. It derives from a sunitinib.


The molecule <smiles>[O-]C([C@@H]([C@@H](CC)C)[NH3+])=O</smiles> <smiles>[O-]C([C@@H]([C@@H](CC)C)[NH3+])=O</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-isoleucine; major species at pH 7.3. It is also related to or classified as alpha-amino-acid zwitterion  .


The molecule <smiles>C1=CC(=CC=C1S(=O)(=O)O)S(=O)(=O)O</smiles> is a member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at position 1 and 4 respectively.


The molecule <smiles>CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A glycoside that is the n-propyl glycoside of beta-D-mannopyranosyl-(1->2)-2-thio-beta-D-mannopyranosyl-(1->2)-beta-D-mannopyranose. It is also related to or classified as glycoside  . It is also related to or classified as S-glycosyl compound .


The molecule <smiles>OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c(O)c2C(=O)CC(Oc12)c1ccccc1</smiles> <smiles>OC(=O)CCC\C=C\C(c1ccccc1)c1c(O)c(C(CCCC(O)=O)\C=C\c2ccccc2)c(O)c2C(=O)CC(Oc12)c1ccccc1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7, a 6-carboxy-1-phenylhex-2-en-1-yl group at position 8 and 6-carboxy-1-phenylhex-2-en-3-yl groups at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea and exhibits inhibitory activity against dengue virus NS5 polymerase. It has the role of antiviral agent . It has the role of plant metabolite . It is also related to or classified as dicarboxylic acid , dihydroxyflavanone .


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)OC)[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)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC(CC2)(C)C)C</smiles> is a pentacyclic triterpenoid that is oleanane which is substituted by hydroxy groups at the 3beta and 24 positions, and which has a double bond between positions 12 and 13. It derives from a beta-amyrin. It derives from a hydride of an oleanane.


The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate. It is a conjugate base of an adenosine thiamine triphosphate.


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O</smiles> is a carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as a metabolite, an anticholesteremic drug, a xenobiotic and an environmental contaminant. It is a 3-hydroxy carboxylic acid, a hydroxy monocarboxylic acid, a carboxylic ester, a secondary alcohol, a carbobicyclic compound and a statin (semi-synthetic). It derives from a (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid and a (S)-2-methylbutyric acid. It is a conjugate acid of a pravastatin(1-).


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O</smiles> is a steroid glucosiduronic acid that is 2-methoxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a mouse metabolite. It is a 17-oxo steroid, a beta-D-glucosiduronic acid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 2-methoxyestrone. It is a conjugate acid of a 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> <smiles>C(CCC)C/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate  .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is trianion of xanthosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It is a conjugate acid of XTP(4-) . It is also related to or classified as xanthosine 5'-phosphate , ribonucleoside triphosphate oxoanion .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .


The molecule <smiles>C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of the carboxy group of trans-caffeic acid with the 1-hydroxy group of (-)-quinic acid. It has a role as a Camellia sinensis metabolite, a NF-kappaB inhibitor, an antineoplastic agent and an antioxidant. It is a quinic acid and an alkyl caffeate ester. It derives from a trans-caffeic acid. It derives from a hydride of a (-)-quinic acid.


The molecule <smiles>C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> <smiles>C(CCC)C[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate  .


The molecule <smiles>C=1(C=CC(=CC1)N)S(NC=2C=C(ON2)C)(=O)=O</smiles> <smiles>C=1(C=CC(=CC1)N)S(NC=2C=C(ON2)C)(=O)=O</smiles> is an isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position. It has the role of antimicrobial agent . It has the role of antibacterial agent . It has the role of antiinfective agent . It has the role of xenobiotic . It has the role of P450 inhibitor . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It has the role of epitope . It has the role of EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is sulfanilamide .  It is also related to or classified as isoxazoles  .  It is also related to or classified as sulfonamide  . It is also related to or classified as substituted aniline , sulfonamide antibiotic .


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-[[(3R,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>O=C1[C@@H]([C@@H](CC1)CC(O)=O)CCCCC</smiles> <smiles>O=C1[C@@H]([C@@H](CC1)CC(O)=O)CCCCC</smiles> is (+)-7-epi--9,10-dihydrojasmonic acid. Its functional parent is jasmonic acid . It is also related to or classified as Jasmonate derivatives , oxo monocarboxylic acid .


The molecule <smiles>CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)CO)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C</smiles> is a 17-oxo steroid that is andrastin C in which a hydrogen of the methyl group at position 19 has been replaced by a hydroxy group. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 5beta steroid, an acetate ester, a 17-oxo steroid, a 15-hydroxy steroid, an enol, a 19-hydroxy steroid, a methyl ester, a meroterpenoid and a primary alcohol. It derives from an andrastin C. It is a conjugate acid of an andrastin B(1-).


The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC([O-])=O)O)O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]([C@H](C/C=C\CCCC([O-])=O)O)O</smiles> is A (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is also related to or classified as (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate  .


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,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]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1O[C@H](CCCCCCCCCC(=O)CCC[C@H](O)C)C=2C1=C(OC)C=C(O)C2O</smiles> <smiles>O=C1O[C@H](CCCCCCCCCC(=O)CCC[C@H](O)C)C=2C1=C(OC)C=C(O)C2O</smiles> is (+)-6-Hydroxysporotricale, open form. It is also related to or classified as long-chain fatty alcohol  .


The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C(O)=C1\C(=O)N[C@@H](C[C@](C)(O)C(O)=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C</smiles> <smiles>[H][C@]12C[C@@H](C)C[C@@H](C)[C@]1([H])[C@@H](\C(O)=C1\C(=O)N[C@@H](C[C@](C)(O)C(O)=O)C1=O)[C@]([H])(C=C2)C(\C)=C\C</smiles> is A member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of  Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has the role of chemokine receptor 5 antagonist . It has the role of Chaetomium metabolite . It is a conjugate acid of sch 210972(2-) .   It is also related to or classified as enol  . It is also related to or classified as pyrrolidin-2-ones  . It is also related to or classified as octahydronaphthalenes , monocarboxylic acid , carbobicyclic compound .


The molecule <smiles>CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin C2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin C2.


The molecule <smiles>CC1=CSC2=C1N=C(SC2=O)NC(=O)C3=CC=C(C=C3)F</smiles> <smiles>CC1=CSC2=C1N=C(SC2=O)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-(7-methyl-4-oxo-2-thieno[3,2-d][1,3]thiazinyl)benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O(C=1C=CC=CC1Br)C=2C(=CC(=CC2)Br)Br</smiles> <smiles>O(C=1C=CC=CC1Br)C=2C(=CC(=CC2)Br)Br</smiles> is A polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 2', and 4 positions have been replaced by bromines. It is also related to or classified as polybromodiphenyl ether .


The molecule <smiles>CCCCOC(=O)C(C)NC1=NNC(=S)NC1=O</smiles> <smiles>CCCCOC(=O)C(C)NC1=NNC(=S)NC1=O</smiles> is 2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoic acid butyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC(CCC=C(C)C)c1ccc(C)cc1</smiles> <smiles>CC(CCC=C(C)C)c1ccc(C)cc1</smiles> is A sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group. It is also related to or classified as sesquiterpene  .


The molecule <smiles>C/C(=C\\C=C\\O)/C=C/C=O</smiles> is a hydroxyaldehyde in which the hydroxy group is at C-7 of (2E,4E,6E)-4-methylhepta-2,4,6-trienal. It is a hydroxyaldehyde and an enal. It derives from a hydride of a 4-methylheptane.


The molecule <smiles>C=1C=C(C2N(CCC2)C)C=NC1</smiles> <smiles>C=1C=C(C2N(CCC2)C)C=NC1</smiles> is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is also related to or classified as pyridine alkaloid , pyrrolidine alkaloid , N-alkylpyrrolidine .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[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=C(ON=C3C)C)[C@@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][Bi+]([H])[H]</smiles> <smiles>[H][Bi+]([H])[H]</smiles> is trihydridobismuth(.1+). It is also related to or classified as inorganic radical cation , bismuth hydride .


The molecule <smiles>O=C(CCCCCCCC(O)=O)CCC</smiles> <smiles>O=C(CCCCCCCC(O)=O)CCC</smiles> is 9-keto lauric acid. It is also related to or classified as medium-chain fatty acid  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of glucuronoxylan D-glucuronate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid anion. It is a conjugate base of a glucuronoxylan D-glucuronate.


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,9R,10R)-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>[H][C@@]12N(C(=O)\C(C1=O)=C(\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]</smiles> <smiles>[H][C@@]12N(C(=O)\C(C1=O)=C(\C)O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]</smiles> is alpha-cyclopiazonic acid. It is a conjugate acid of alpha-cyclopiazonate . It is also related to or classified as alpha-cyclopiazonic acids .


The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxyferulic acid. It derives from a 5-hydroxyferulic acid.


The molecule <smiles>OC(=O)CCCCCCCCC\C=C\CCCCCCCCCC</smiles> <smiles>OC(=O)CCCCCCCCC\C=C\CCCCCCCCCC</smiles> is 11-docosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)O)C(=O)O</smiles> is a C20-gibberellin that is gibberellin A12 in which the 4a-methyl group is oxidised to the corresponding carboxylic acid and a hydroxy substituent is present at the 2beta-position. It is a C20-gibberellin and a tricarboxylic acid. It derives from a gibberellin A12.


The molecule <smiles>CCC1(CC)C(=O)NC(=O)NC1=O</smiles> <smiles>CCC1(CC)C(=O)NC(=O)NC1=O</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by two ethyl groups. Formerly used as a hypnotic (sleeping aid). It has the role of drug allergen . It is also related to or classified as barbiturates  .


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)CC3CC3</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)CC3CC3</smiles> is 1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]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-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1CCC(=CC=2N3CCC[C@H]([NH3+])C(=O)OCCC(=CC=4N5CCC[C@H]([NH3+])C(=O)OCCC(=CC=6N(CCC[C@H]([NH3+])C1=O)O[Fe-3](O5)(O3)([O+]6)([O+]4)[O+]2)C)C)C</smiles> <smiles>O1CCC(=CC=2N3CCC[C@H]([NH3+])C(=O)OCCC(=CC=4N5CCC[C@H]([NH3+])C(=O)OCCC(=CC=6N(CCC[C@H]([NH3+])C1=O)O[Fe-3](O5)(O3)([O+]6)([O+]4)[O+]2)C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative , azamacrocycle .


The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (9Z)-octadec-9-enoic acid (oleic acid) in which a hydrogen at position 17 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of a (9Z)-17-hydroxyoctadec-9-enoate.


The molecule <smiles>Nc1ccccc1O</smiles> <smiles>Nc1ccccc1O</smiles> is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has the role of bacterial metabolite . It is also related to or classified as aminophenol  .


The molecule <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)[NH3+])O)NC(C)=O)(=O)[O-])(=O)[O-]</smiles> <smiles>C=1N(C(NC(C1)=O)=O)[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(OP(O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)[NH3+])O)NC(C)=O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCC/C=C\CC</smiles> <smiles>OC(=O)CCCCCCCCCCCCCCCCC/C=C\CC</smiles> is 19Z-docosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC(=O)OC1[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)O)O)O</smiles> is an O-acyl carbohydrate consisting of maltose carrying an anomeric O-acetyl substituent. It is an O-acyl carbohydrate and a disaccharide derivative. It derives from a maltose.


The molecule <smiles>C1(=C(OC(C1=O)CC)C)O</smiles> <smiles>C1(=C(OC(C1=O)CC)C)O</smiles> is A member of the class of furans that is furan-3(2H)-one carrying additional ethyl, hydroxy and methyl substituents at positions 2, 4 and 5 respectively. A key aroma compound in soy sauce and fish sauce. It has the role of Saccharomyces cerevisiae metabolite .  It is also related to or classified as enol  . It is also related to or classified as furans , cyclic ketone .


The molecule <smiles>I[Hg]I</smiles> <smiles>I[Hg]I</smiles> is A mercury coordination entity composed of mercury and iodine with formula HgI2. It is also related to or classified as mercury coordination entity .


The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(=O)O)CC(C)C)CC=2C1=C(O)C=CC2</smiles> <smiles>O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(=O)O)CC(C)C)CC=2C1=C(O)C=CC2</smiles> is AI-77-B. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC(=O)CCCCCCCCCCCCC/C=C/CCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCC/C=C/CCCCCC</smiles> is 15-docosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of both carboxy groups of N-acetyl-L-2-aminoadipic acid; major species at pH 7.3. It has a role as a metabolite. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It is a conjugate base of a N-acetyl-L-2-aminoadipic acid.


The molecule <smiles>C1(=C(O/C(/C1=O)=C/C)C)O</smiles> <smiles>C1(=C(O/C(/C1=O)=C/C)C)O</smiles> is A member of the class of furans that is (2E)-2-ethylidenefuran-3(2H)-one carrying additional hydroxy and methyl substituents at positions 4 and 5 respectively. It has the role of Saccharomyces cerevisiae metabolite .  It is also related to or classified as enol  .  It is also related to or classified as enone  . It is also related to or classified as furans , cyclic ketone .


The molecule <smiles>CC1=C(SC2=C1CN(CN2C(=O)C3=CC=CO3)CC4=CC=NC=C4)C</smiles> <smiles>CC1=C(SC2=C1CN(CN2C(=O)C3=CC=CO3)CC4=CC=NC=C4)C</smiles> is [5,6-dimethyl-3-(pyridin-4-ylmethyl)-2,4-dihydrothieno[2,3-d]pyrimidin-1-yl]-(2-furanyl)methanone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>OC(=O)CCC/C=C\CCCCCCCCCCCCCCCC</smiles> <smiles>OC(=O)CCC/C=C\CCCCCCCCCCCCCCCC</smiles> is 5Z-docosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COC1=C2C(=C3C4=C(C=CC(=C4OC)O)C(=O)C5=NC=CC1=C35)OCO2</smiles> is an isoquinoline alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2, methoxy groups at positions 3 and 11 and a hydroxy group at position 10. Isolated from the roots of Lindera chunii, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an isoquinoline alkaloid, an organic heteropentacyclic compound, a cyclic ketone, a member of phenols, an aromatic ether and an oxacycle. It derives from an aporphine.


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)CCC(F)(F)F</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)CCC(F)(F)F</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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[NH3+][C@H](C(=O)[O-])CC(N[C@@H](CCCNC(=[NH2+])N)C([O-])=O)=O</smiles> <smiles>[NH3+][C@H](C(=O)[O-])CC(N[C@@H](CCCNC(=[NH2+])N)C([O-])=O)=O</smiles> is A dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CC1(CC(=NNC(=O)C2=CN=CC=C2)CC(=O)C1)C</smiles> <smiles>CC1(CC(=NNC(=O)C2=CN=CC=C2)CC(=O)C1)C</smiles> is N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>OC(=O)[C@@H](C[C@@H](CCCCCCCCCCCCCCCCCC)C)C</smiles> <smiles>OC(=O)[C@@H](C[C@@H](CCCCCCCCCCCCCCCCCC)C)C</smiles> is Mycocerosic acid (C24). It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is d-Galactopyranose having alpha-configuration at the anomeric centre. It has the role of mouse metabolite . It is also related to or classified as D-galactopyranose  .


The molecule <smiles>OC(=O)CCCCCCCCCCCCC/C=C\CCCCCC</smiles> <smiles>OC(=O)CCCCCCCCCCCCC/C=C\CCCCCC</smiles> is 15Z-docosenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COC1=C(C=C2C=NC=CC2=C1)OC</smiles> is a member of the class of isoquinolines carrying two methoxy substituents at positions 6 and 7. It has a role as a plant metabolite. It is an isoquinoline alkaloid and a member of isoquinolines.


The molecule <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O</smiles> <smiles>C1[C@H]2[C@@H]([C@H](O[C@@H]1O2)/C=C/[C@H](CCC(CC)O)O)C/C=C\CCCC([O-])=O</smiles> is A thromboxane anion that is the conjugate base of 18-hydroxythromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is thromboxane A2(1-) . It is also related to or classified as thromboxane anion .


The molecule <smiles>CCCC(C)C1(CC)C(=O)NC(=O)NC1=O</smiles> <smiles>CCCC(C)C1(CC)C(=O)NC(=O)NC1=O</smiles> is A member of the class of barbiturates, the structure of which is that of barbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has the role of GABAA receptor agonist . It is also related to or classified as barbiturates  .


The molecule <smiles>OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1O[C@H](OC[C@@H](O)COP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactosylglycerol phosphate compond having an alpha-D-galactosyl residue attached to the 1-position of an sn-glycerol 3-phosphate. It is a conjugate acid of 1-alpha-D-galactosyl-sn-glycerol 3-phosphate(2-) . It is also related to or classified as galactosylglycerol phosphate .