The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-[(5S,6S,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O</smiles> is an N-acyl-D-glucosamine 6-phosphate that is the N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glucosamine. It is a conjugate acid of a N-acetyl-D-glucosamine 6-phosphate(2-).


The molecule <smiles>CC[NH+](CCCc1ccccc1)CCCc1ccccc1</smiles> <smiles>CC[NH+](CCCc1ccccc1)CCCc1ccccc1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of alvarine. It is a conjugate acid of alverine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranosyl residue and a 2-acetamido-2-deoxy-beta-D-galactopyranosyl residue joined by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.


The molecule <smiles>BrCC(=O)c1ccccc1</smiles> <smiles>BrCC(=O)c1ccccc1</smiles> is an alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. It has the role of metabolite . It is also related to or classified as acetophenones , alpha-bromoketone .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))]. It has a role as an epitope.


The molecule <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O</smiles> <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O</smiles> is dianion of 3,3'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate acid of 3,3'-biflaviolin(3-) . It is also related to or classified as organic anion .


The molecule <smiles>C(CCC1=CC=CC=C1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)(=O)O</smiles> <smiles>C(CCC1=CC=CC=C1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)(=O)O</smiles> is 3-(2-O-beta-D-glucosylphenyl)propanoic acid. It is also related to or classified as beta-D-glucoside  . It is also related to or classified as aromatic carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 36:3 and a gamma-linolenic acid. It derives from an octadecanoic acid.


The molecule <smiles>C=1C=C(C=CC1O)CCCCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O</smiles> <smiles>C=1C=C(C=CC1O)CCCCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O</smiles> is 5-(4'-hydroxyphenyl)-valeric acid-O-glucuronide.  It is also related to or classified as fatty acid ester  . It is also related to or classified as glucosiduronic acid .


The molecule <smiles>CCN1/C(=C/C=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41</smiles> is a cationic C3 cyanine dye having quinolin-2-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye and a quinolinium ion.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> <smiles>CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> is A tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as the citrate salt) in the treatment of irritable bowel syndrome. It has the role of antispasmodic drug . It is also related to or classified as tertiary amine  .


The molecule <smiles>C#CC[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens has been replaced by an ethynyl group. It causes the irreversible inactivation of gamma-cystathionase (also known as cystathionine gamma-lyase) and is used as an affinity labeling reagent for gamma-cystathionase and other enzymes. It has a role as an EC 1.4.3.2 (L-amino-acid oxidase) inhibitor, an EC 2.6.1.2 (alanine transaminase) inhibitor and an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a terminal acetylenic compound. It is a tautomer of a L-propargylglycine zwitterion.


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)NC=O</smiles> is an amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-formylanthranilate.


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


The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone.


The molecule <smiles>Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1</smiles> <smiles>Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1</smiles> is A pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase. It has the role of antimetabolite . It has the role of antiviral drug . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as pyrimidine 2',3'-dideoxyribonucleoside .


The molecule <smiles>C1=CC(=CC=C1SC[C@@H](C(=O)[O-])[NH3+])Br</smiles> is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of S-(4-bromophenyl)-L-cysteine; major species at pH 7.3. It is a tautomer of a S-(4-bromophenyl)-L-cysteine.


The molecule <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12</smiles> <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12</smiles> is dianion of 3,8'-biflaviolin arising from selective deprotonation of the OH groups at the 2- and 2'-positions. It is a conjugate acid of 3,8'-biflaviolin 2,7,2'-triolate . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4S,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCC1=C(NC(=C1)/C=C\\2/C(=CC(=N2)C3=CC=CN3)OC)C</smiles> is a member of the class of tripyrroles that is a red-coloured pigment with antibiotic properties produced by Serratia marcescens. It has a role as an antimicrobial agent, a biological pigment, a bacterial metabolite, an apoptosis inducer and an antineoplastic agent. It is a tripyrrole, an aromatic ether and a ring assembly.


The molecule <smiles>[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O</smiles> <smiles>[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O</smiles> is muconic acid (stereochemistry of C=C bonds unspecified) substituted at the 3-position by a carboxymethyl group. Its functional parent is muconic acid . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C(O)C(=O)c12</smiles> <smiles>Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C(O)C(=O)c12</smiles> is A ring assembly compound consisting of two flaviolin units joined by a 3,8'-linkage. Its functional parent is flaviolin . It is a conjugate acid of 3,8'-biflaviolin 2,2'-diolate . It is also related to or classified as ring assembly .


The molecule <smiles>COC1=C(C(=O)C2=CC=CC=C2C1=O)OC</smiles> is a naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. It derives from a 1,4-naphthoquinone.


The molecule <smiles>CSO</smiles> is an S-alkylsulfenic acid in which the alkyl group is specified as methyl. It is a one-carbon compound and a S-alkylsulfenic acid.


The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)OC[C@H]1C)C)OC)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]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]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCC(O)(O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 20,20,20-trihydroxyleukotriene B4.


The molecule <smiles>COC(=O)C(C)=O</smiles> <smiles>COC(=O)C(C)=O</smiles> is A pyruvate ester resultinf grom the formal condensation of the carboxy group of pyruvic acid with the hydroxy group of methanol. Its functional parent is pyruvic acid . It is also related to or classified as methyl ester  . It is also related to or classified as pyruvate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as hexacosanoyl. It is a conjugate base of a N-hexacosanoylsphingosine 1-phosphate.


The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2</smiles> is a 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, an environmental contaminant, a xenobiotic, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of 1,3-thiazoles, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])O)O</smiles> is a nitro compound obtained by the formal condensation of prostaglandin E2 with 1,3-dinitroglycerol. It has a role as an anti-asthmatic drug and a bronchodilator agent. It is a nitro compound, a carboxylic ester and a secondary alcohol. It derives from a prostaglandin E2 and a 1,3-dinitroglycerol.


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4R)-2-cyano-4-(hydroxymethyl)-N-(2-methoxyphenyl)-3-phenyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CC(CCC1C[NH3+])C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3</smiles> is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate.


The molecule <smiles>C=1C=C(C=2[NH+](CCC2)C)C=NC1</smiles> <smiles>C=1C=C(C=2[NH+](CCC2)C)C=NC1</smiles> is major species at pH 7.3. It is a conjugate acid of N-Methylmyosmine . It is also related to or classified as ammonium ion derivative .


The molecule <smiles>C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCO</smiles> is the omega-hydroxy fatty acid obtained by hydroxylation at position 26 of hexacosanoic acid. It has a role as a metabolite. It is an omega-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-hydroxyhexacosanoate.


The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-]</smiles> is the dianion formed by removal of a proton from each of the carboxylic acid groups of cefotetan. It is a conjugate base of a cefotetan.


The molecule <smiles>C(COS(=O)[O-])O</smiles> is a sulfonate ester obtained by formal condensation of one of the hydroxy groups of ethylene glycol with sulfonic acid. It is a sulfonate ester and a primary alcohol. It derives from an ethylene glycol.


The molecule <smiles>ONC(=O)\C=C\C=C\C=C\C1=CC=CC=C1</smiles> <smiles>ONC(=O)\C=C\C=C\C=C\C1=CC=CC=C1</smiles> is an enamide resulting from the formal condensation of the carboxy group of (2E,4E,6E)-7-phenylhepta-2,4,6-trienoic acid with the amino group of hydroxylamine. It is an inhibitor of histone deacetylase (HDAC) which exhibits anticancer properties. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of apoptosis inducer .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as enamide  . It is also related to or classified as hydroxamic acid .


The molecule <smiles>CCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid that is heptane in which one of the hydrogens of a terminal methyl group has been replaced by a carboxy group. Octanoic acid is also known as caprylic acid. It has a role as an antibacterial agent, a human metabolite and an Escherichia coli metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an octanoate.


The molecule <smiles>CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is an organoammonium salt obtained by reaction of gadoteric acid with one equivalent of 1-deoxy-1-(methylamino)-D-glucitol (meglumine). It is used in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is an organoammonium salt and a gadolinium coordination entity. It contains a gadoterate.


The molecule <smiles>CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC</smiles> is A 1-thio-sn-glycero-3-phosphocholine compound having 1-S-hexadecyl- and 2-O-hexadecylphosphono substituents. It is also related to or classified as organic sulfide  . It is also related to or classified as 1-thio-sn-glycero-3-phosphocholine .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl It is a conjugate acid of a 1-oleylglycerone 3-phosphate(2-).


The molecule <smiles>CC(=C)C(C/C=C(/CO)\\C)CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC(C(=C)C)C/C=C(/CO)\\C)\\C)\\C)\\C)/C)/C)/C</smiles> is a C50 carotenoid that is an intermediate in the biosyntheses of decaprenoxanthin by Corynebacterium glutamicum and gamma-cyclic sarcinaxanthin by Micrococcus luteus. It has a role as a bacterial metabolite. It is a C50 carotenoid, a primary allylic alcohol and a diol.


The molecule <smiles>CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. It has a role as a retinoic acid receptor alpha antagonist. It is a member of quinolines, a member of benzoic acids and a secondary carboxamide.


The molecule <smiles>C1CN=C(N1)CCl</smiles> is an imidazoline that is 4,5-dihydroimidazole bearing a chloromethyl substituent at position 2. It is a member of imidazolines and an organochlorine compound.


The molecule <smiles>[C@@H]([C@H](C(=O)[O-])O)(C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid anion which is obtained from (3R)-3-hydroxy-D-aspartic acid by formal deprotonation of both carboxyl groups and protonation of the amino group. It is a D-alpha-amino acid anion and a dicarboxylic acid anion. It is a conjugate base of a (3R)-3-hydroxy-D-aspartic acid. It is an enantiomer of a (3S)-3-hydroxy-L-aspartate(1-).


The molecule <smiles>C[C@H]1CCN2C=C(COC[C@@H](NC1=O)CC(C)C)N=N2</smiles> <smiles>C[C@H]1CCN2C=C(COC[C@@H](NC1=O)CC(C)C)N=N2</smiles> is (4S,7S)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O</smiles> is a dicarboxylic acid that is protoporphyrin in which the vinyl groups at positions 7 and 12 are replaced by 1-hydroxyethyl groups. It has a role as a photosensitizing agent. It is a member of protoporphyrins and a dicarboxylic acid. It derives from a protoporphyrin.


The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A17. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A17.


The molecule <smiles>C1CCC(CC1)N=C=NC2CCCCC2</smiles> is a carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms. It has a role as a peptide coupling reagent, an ATP synthase inhibitor and a cross-linking reagent.


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)CC4=CC5=C(C=C4)OCO5</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)CC4=CC5=C(C=C4)OCO5</smiles> is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. 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)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-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>CC1=CC(=CC(=C1NC2=C(C3=C(C=C2O)OC4=CC(=O)C(=NC5=C(C=C(C=C5C)O)O)C(=C43)C)C)O)O</smiles> is a member of the class of benzofurans that is dibenzo[b,d]furan-3,7-dione bearing two methyl substituents at positions 1 and 9 as well as two 2,4-dihydroxy-6-methylanilino substituents at positions 2 and 8. It is a member of dibenzofurans, a polyphenol, a member of resorcinols, a secondary amino compound and a member of quinomethanes.


The molecule <smiles>CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> <smiles>CCN(C[C@H]1[C@H]([C@@H](N1)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-ethyl-N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O</smiles> is a member of the class of chalcones that consists of trans-chalcone substituted by hydroxy groups at positions 3, 4 and 4' and a methoxy group at position 2'. Isolated from Caesalpinia sappan, it exhibits neuroprotective and cytoprotective activity. It has a role as a metabolite, an antioxidant, an anti-inflammatory agent and an anti-allergic agent. It is a member of chalcones, a member of catechols and a monomethoxybenzene. It derives from a trans-chalcone.


The molecule <smiles>CN1C2=NC(=NC=C2C=C(C1=O)C3=C(C=CC=C3Cl)Cl)NC4=CC=CC(=C4)CN</smiles> is an analogue of PD173955 where the methylmercapto group is replaced by aminomethyl. It is a pyridopyrimidine and a dichlorobenzene. It derives from a PD173955.


The molecule <smiles>CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC</smiles> is an N-sulfonylurea that is urea in which a nitrogen attached to one of the nitrogens has been replaced by a 4,6-dipyrimidin-2-yl group while a hydrogen attached to the other urea nitrogen has been replaced by a [1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl group. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of broad-leaved and sedge weeds in paddy fields and other aquatic situations. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is an aromatic ether, a biaryl, a N-sulfonylurea, a member of tetrazoles and a pyrazole pesticide.


The molecule <smiles>COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)C[NH+]5CC6(C5)COC6</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is a conjugate acid of an AZD1979.


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C=O)N)O</smiles> is an amino aldehyde that is L-tyrosine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde It is an amino aldehyde, a member of phenols and a primary amino compound. It is a conjugate base of a L-tyrosinal(1+).


The molecule <smiles>C(C(CS(=O)(=O)O)S)S</smiles> is an alkanesulfonic acid that is propane-1-sulfonic acid substituted by sulfanyl groups at positions 2 and 3. It is an alkanesulfonic acid and a dithiol.


The molecule <smiles>C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of pitavastatin, obtained by deprotonation of the carboxy group. It is a conjugate base of a pitavastatin.


The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (-)-trans-epsilon-viniferin.


The molecule <smiles>O=C1C2=C(C(O)=CC(=C2)OC)[C@H](O)[C@@H]3[C@@H]1C[C@](OC)(C)OC3</smiles> <smiles>O=C1C2=C(C(O)=CC(=C2)OC)[C@H](O)[C@@H]3[C@@H]1C[C@](OC)(C)OC3</smiles> is Biatriosporin H. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


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(=O)CCC(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9R,10R)-16-(benzenesulfonamido)-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>C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> <smiles>C1C2(CN1CCC(F)(F)F)[C@@H]([C@H](N2S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=CC=C4</smiles> is [(2S,3R)-3-phenyl-1-(phenylmethyl)sulfonyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC1=CC=C(S1)C(=O)C2=CC=CC=C2</smiles> is a thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has a role as an epitope and a photosensitizing agent. It is a member of thiophenes and an aromatic ketone.


The molecule <smiles>CCCCC[C@@H]([C@@H](/C=C/[C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an peptide anion obtained by deprotonation of the carboxylic acid groups and protonation of the amino group of 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid; major species at pH 7.3. It is a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an 11(S),15(S)-dihydroxy-14(R)-(S-glutathionyl)-5(Z),8(Z),12(E)-icosatrienoic acid.


The molecule <smiles>CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12</smiles> <smiles>CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12</smiles> is A thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has the role of mutagen . It has the role of antineoplastic agent . It has the role of schistosomicide drug . It has the role of photosensitizing agent . It has the role of prodrug . It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor . It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor . It has the role of adjuvant . It is also related to or classified as thioxanthenes .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O</smiles> is a polyanionic polymer obtained by deprotonation of the carboxy groups of alpha-D-galacturonosyl-[(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a carbohydrate acid anion and a polyanionic polymer.


The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O</smiles> is conjugate base of 15-dehydro-prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a 15-dehydro-prostaglandin E1.


The molecule <smiles>COC(=O)c1cc(OC)c(O)c(OC)c1</smiles> <smiles>COC(=O)c1cc(OC)c(O)c(OC)c1</smiles> is A benzoate ester obtained by the formal condensation of carboxy group of  syringic acid with methanol. It has the role of plant metabolite . Its functional parent is syringic acid . It is also related to or classified as phenols  . It is also related to or classified as benzoate ester , dimethoxybenzene .


The molecule <smiles>C(CC(=O)N[C@@H](CSC=O)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is the conjugate base of S-formylglutathione having anionic carboxy groups and a protonated primary amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-formylglutathione.


The molecule <smiles>[H]C(=O)C1C(=O)Cc2ccccc12</smiles> <smiles>[H]C(=O)C1C(=O)Cc2ccccc12</smiles> is 1-formylindan-2-one. Its functional parent is indan-2-one . It is also related to or classified as formylindanone .


The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO.[Fe+3]</smiles> is an Fe(III)-complexed hydroxamate siderophore with formula C33H51FeN6O12 that is secreted by several fungi and bacteria. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen B(3-).


The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 11-([1,1'-biphenyl]-4-yl)undecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.


The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@@](C3)(OC)C</smiles> <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@@H](O)[C@H]3[C@H]1CO[C@@](C3)(OC)C</smiles> is Biatriosporin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)O</smiles> is a dicarboxylic acid. It is a conjugate acid of a diphenate(1-). It derives from a hydride of a biphenyl.


The molecule <smiles>C1C[NH2+][C@@H]([C@@H]1O)C(=O)[O-]</smiles> is the zwitterion formed from cis-3-hydroxy-L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a cis-3-hydroxy-L-proline.


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCC</smiles> is an N-acylsphingosine in which the ceramide N-acyl group is specified as octanoyl. Its functional parent is octanoic acid . It is also related to or classified as N-acylsphingosine  .


The molecule <smiles>Oc1ccc(CCc2cc(O)cc(O)c2)cc1</smiles> <smiles>Oc1ccc(CCc2cc(O)cc(O)c2)cc1</smiles> is A stilbenol that is 1,1'-ethane-1,2-diyldibenzene with hydroxy groups at positions 1, 3 and 4'. It has the role of xenobiotic metabolite . It has the role of plant metabolite . It is also related to or classified as stilbenol  .


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)OC(=O)C</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide and an acetate ester.


The molecule <smiles>COC1=C(O)C=CC(\C=C\C2=CC(\C=C\C(O)=O)=CC(OC)=C2O)=C1</smiles> <smiles>COC1=C(O)C=CC(\C=C\C2=CC(\C=C\C(O)=O)=CC(OC)=C2O)=C1</smiles> is A hydroxycinnamic acid that is (2E)-3-phenylprop-2-enoic acid in which the hydrogens at positions 3, 4 and 5 are replaced by 2-(4-hydroxy-3-methoxyphenyl)ethenyl, hydroxy and methoxy groups, respectively. It is a natural product found in maize bran which exhibits antifungal activities against several fungal and oomycete pathogens including Sclerotinia sclerotiorum, Alternaria solani, and Phytophthora sojae. It inhibits beta-1,3-glucan synthesis in cells walls resulting in rapid cell lysis. It has the role of antifungal agent . It has the role of plant metabolite . It is also related to or classified as hydroxycinnamic acid , monomethoxybenzene , polyphenol , stilbenoid , methoxycinnamic acid .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41741. 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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted to its alpha-D-xylopyranoside. The disaccharide unit of xyloglucan in plant cell-walls. It has a role as a plant metabolite. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a beta-D-glucose.


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> is (2S)-4-[4-[(8R,9R,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has a role as a cholinergic antagonist and an antispasmodic drug. It is a citrate salt and an organoammonium salt. It contains an alverine(1+).


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


The molecule <smiles>CCCCC[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(R)-DiHETE.


The molecule <smiles>C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C</smiles> <smiles>C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C</smiles> is published in DOI:10.1039/d0sc01172j. It is also related to or classified as phenols  . It is also related to or classified as pyrrolidin-2-ones  .


The molecule <smiles>CC(=O)C(=O)C</smiles> is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.


The molecule <smiles>CC(C)[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-valine and glycine residues. It has a role as a metabolite. It derives from a L-valine and a glycine. It is a tautomer of a Val-Gly zwitterion.


The molecule <smiles>O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O</smiles> <smiles>O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O</smiles> is Oidiolactone J. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCC(=O)CC(=O)C1=CC=CC=C1N</smiles> is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is a beta-diketone, an aromatic ketone and a substituted aniline.


The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5O)OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O</smiles> <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5O)OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic A(2'-5')pA(3'-5')pA(3'-5')p; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCOC(=O)C1(CC[NH+](CC1)C)C2=CC=CC=C2</smiles> is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of a pethidine.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of GMP. It has a role as a flavouring agent. It contains a guanosine 5'-monophosphate(2-).


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-41766. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]([C@@H]([C@@H](C(=O)O)O)O)O)O</smiles> is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid.


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> is [(8S,9S,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCC/C=C\\C(=O)N1CCCC1</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of pyrrolidine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a pyrrolidine.


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C</smiles> is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoicosanoyl-CoA.


The molecule <smiles>CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C</smiles> is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a metabolite. It is a member of phenols, a trihydroxyflavanone and a member of 4'-hydroxyflavanones.


The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid, an epoxide, a benzoate ester and a tertiary alpha-hydroxy ketone.


The molecule <smiles>CC1(C)C(CC2=CC=C(O)C=C2)NC(O)=C1O</smiles> <smiles>CC1(C)C(CC2=CC=C(O)C=C2)NC(O)=C1O</smiles> is A member of the class of pyrrolines that is  2-pyrroline in which the hydrogens at positions 2,3,4,4, and 5 are replaced by hydroxy, hydroxy, methyl, methyl, and (4-hydroxyphenyl)methyl groups, respectively. It results from the reduction of premycofactocin by oxidoreductases. It has the role of bacterial metabolite . Its functional parent is premycofactocin . It is also related to or classified as pyrroline  . It is also related to or classified as phenols  . It is also related to or classified as organic hydroxy compound .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component. It has a role as a human metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl beta-D-glucosyl phosphate(1-).


The molecule <smiles>O=C1C=C[C@@]2(C(=O)O[C@H]3[C@@H]2[C@]1([C@]4(O)C(=C3)COC(C4)=O)C)C</smiles> <smiles>O=C1C=C[C@@]2(C(=O)O[C@H]3[C@@H]2[C@]1([C@]4(O)C(=C3)COC(C4)=O)C)C</smiles> is Asperolide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> is LSM-41776. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6R,7R,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)CCC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)CCC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O</smiles> is Epicoccin M. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C[C@@H]([C@@H](/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)C[C@@H](C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](/C=C/C[C@H](C[C@@H](/C=C/C[C@H](C[C@H](CCCN)O)O)O)O)O)O)O)O)O)O)O)[C@H](C(C)/C=C/CC/C=C/C=C/C=C(\\C)/C(=O)O)O</smiles> is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is an amino acid, a polyene antibiotic and a primary amino compound.


The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)CO</smiles> <smiles>CC(=O)[C@@H](O)[C@H](O)CO</smiles> is 1-deoxy-D-xylulose. It has the role of Escherichia coli metabolite . Its functional parent is D-xylulose . It is also related to or classified as deoxypentose  .


The molecule <smiles>C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O</smiles> is a member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of a 2,3,6-trichloro-4-hydroxyphenolate.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-41779. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> <smiles>CCN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3</smiles> is 1-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COC1=C(C=CC(=C1)S(=O)(=O)[O-])O</smiles> is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-methoxybenzene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-methoxybenzene-1-sulfonic acid.


The molecule <smiles>OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> <smiles>OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A D-tagatofuranose 6-phosphate with a beta-configuration at the anomeric position. It is also related to or classified as D-tagatofuranose 6-phosphate  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N2C=NC(=C2N)C#N</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is an aminoimidazole, a member of benzoic acids, a nitrile and a primary amino compound.


The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is 5beta-pregnane-3beta,20alpha-diol. Its functional parent is 3beta-hydroxy-5beta-pregnan-20-one . It is also related to or classified as corticosteroid hormone .


The molecule <smiles>CC#CCCCCCCC#CC</smiles> is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions.


The molecule <smiles>CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO</smiles> is a germacrane sesquiterpenoid laactone obtained by formal condensation of the carboxy group of isobutyric acid with the secondary hydroxy group of trihydroxygermaeranolide. It has a role as a protein synthesis inhibitor, an antineoplastic agent and a plant metabolite. It is a sesquiterpene lactone, an olefinic compound, a primary alcohol, a diol and a germacrane sesquiterpenoid.


The molecule <smiles>C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> <smiles>C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> is 1-[(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>[N+](=O)([O-])[O-].[K+]</smiles> is the inorganic nitrate salt of potassium. It has a role as a fertilizer. It is a potassium salt and an inorganic nitrate salt.


The molecule <smiles>[32Si]</smiles> is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years.


The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O</smiles> is A dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of dTDP-4-dehydro-beta-L-rhamnose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>O.O.O.O.O.O.O.O[As](=O)([O-])[O-].[Na+].[Na+]</smiles> is a hydrate that is the heptahydrate form of disodium hydrogen arsenate. It has a role as a poison. It contains a disodium hydrogenarsenate.


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the alpha-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, an alpha-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.


The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-41754. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> <smiles>C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-41785. 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[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)([C@@H](C)O)O)[NH3+])O</smiles> is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a (13R)-13-dihydrocarminomycin.


The molecule <smiles>C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]1O)OC)OC)OC)OC)OCO3)OC(=O)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a secondary alcohol, an acetate ester, a lignan, an organic heterotetracyclic compound and an oxacycle.


The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)CC[C@@H]1C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)CC[C@@H]1C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent. It has the role of bone density conservation agent . It is also related to or classified as vitamin D , seco-ergostane , hydroxy seco-steroid .


The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=CC=C1CC[NH2+]CC2=CC(=C(C=C2)O)O)O</smiles> is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norbelladine.


The molecule <smiles>C1(C(NC(=C1O)O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C</smiles> <smiles>C1(C(NC(=C1O)O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C</smiles> is published in DOI:10.1039/d0sc01172j. Its functional parent is (beta-D-glucosyl)-O-mycofactocinone . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[O-]</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucoside.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-41791. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC([CH2-])C(=O)[CH2-].CC([CH2-])C(=O)[CH2-].[NH4+].[NH4+].O.O.[Ti+2]</smiles> is a bisammonium salt of a titanium coordination entity in which the titanium central atom is coordinated to two 2-methyl-3-oxobutane-1,4-diyl bidentate ligands and two hydroxy groups. It is a titanium coordination entity and an ammonium salt.


The molecule <smiles>[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O</smiles> is a dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid dianion. It is a conjugate base of a galactarate(1-).


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)O)O)CO)CO)O)O</smiles> is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.


The molecule <smiles>[H]C(\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\C=C/CC</smiles> <smiles>[H]C(\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\C=C/CC</smiles> is A long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. Its functional parent is 9,11,15-octadecatrienoic acid . It is a conjugate acid of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as epoxy fatty acid , trienoic fatty acid .


The molecule <smiles>C[C@]1([C@H](C[C@@H]2[C@@]([C@H]1O)([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O</smiles> is a heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7. It is a heptol, an organic heterobicyclic compound and a lactol.


The molecule <smiles>CC(C)(C)N1N=C(CC2=CC3=C(C=CC=C3)C=C2)C2=C1N=CN=C2N</smiles> <smiles>CC(C)(C)N1N=C(CC2=CC3=C(C=CC=C3)C=C2)C2=C1N=CN=C2N</smiles> is protein kinase inhibitor of SNF1 analog sensitive allele. It is also related to or classified as naphthalenes , pyrazolopyrimidine .


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)CC4=CC5=C(C=C4)OCO5</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)CC4=CC5=C(C=C4)OCO5</smiles> is N-[(3R,9S,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> <smiles>ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has the role of environmental contaminant . It is also related to or classified as chlorophenylethylene , monochlorobenzenes .


The molecule <smiles>C[C@@H](C(=O)O)OP(=O)(O)O</smiles> is the (S)-enantiomer of 2-phospholactic acid. It is a carboxyalkyl phosphate and a 2-phospholactic acid. It is a conjugate acid of a 2-phospho-L-lactate and a 2-phosphonato-L-lactate(3-).


The molecule <smiles>CC1(C)OB(OC1(C)C)C1=CC=C(\C=C\C2=CC3=CC(Cl)=CC(Cl)=C3OC2C2=CC=CC=C2)C=C1</smiles> <smiles>CC1(C)OB(OC1(C)C)C1=CC=C(\C=C\C2=CC3=CC(Cl)=CC(Cl)=C3OC2C2=CC=CC=C2)C=C1</smiles> is A member of the class of chromenes that is 2H-chromene substituted at positions 2,3,6 and 8 by phenyl, 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl, chloro and chloro groups, respectively. It is a potent retinoic acid receptor alpha agonist (Kd = 14nM) designed for the treatment of kidney disease. It has the role of retinoic acid receptor alpha/beta agonist .   It is also related to or classified as organochlorine compound  . It is also related to or classified as benzenes , chromenes , boronate ester , olefinic compound .


The molecule <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> <smiles>CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC</smiles> is LSM-41796. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H]([C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C</smiles> is a steroid glucuronide anion that is the conjugate base of hyocholic acid 24-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a hyocholic acid 24-O-(beta-D-glucuronide).


The molecule <smiles>CCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O</smiles> is a siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has a role as a siderophore and a bacterial metabolite. It is a tertiary alcohol, a tricarboxylic acid amide, an oxo carboxylic acid and a tricarboxylic acid. It derives from a citric acid. It is a conjugate acid of a staphyloferrin B(2-).


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](O[C@@H]([C@@H]2O)O[C@H](CO)C(=O)O)COP(=O)(O)OCCCCCN)O)CO)O)O</smiles> is a disaccharide derivative consisting of an N-acetyl-alpha-D-glucosaminyl residue linked (1->3) to an alpha-D-glucoside residue, the anomeric carbon of which is linked to O-2 of D-glyceric acid and the O-6 of which is connecteded via a phospho linkage to a 5-aminopentyl group.


The molecule <smiles>CCCCCCCC/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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z)-3-hydroxytetracosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z)-3-hydroxytetracosenoyl-CoA(4-).


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin substituted by a 2'-O-alpha-L-rhamnopyranosyl-(1''->2')-alpha-L-arabinopyranosyl residue at position 6. It has been isolated from the leaves and roots of Petrorhagia velutina. It has a role as a plant metabolite. It is a flavone C-glycoside, a tetrahydroxyflavone and a disaccharide derivative. It derives from a luteolin.


The molecule <smiles>CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> <smiles>CS(=O)(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> is (2-fluorophenyl)-[(2R,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N</smiles> is an organosulfate oxoanion that is the conjugate base of avibactam, obtained by deprotonation of the sulfo group. It is a conjugate base of an avibactam.


The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@H](C[C@@H](C3)O)O)C</smiles> is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It derives from a vitamin D2.


The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=CC=C4)O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 4 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.


The molecule <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> <smiles>COC(=O)C1=CC=C(C=C1)CN2C[C@@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is 4-[[(6S,7R,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-4-yl]methyl]benzoic acid methyl ester. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> <smiles>CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> is 2-(dimethylamino)-1-[(2R,3R)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C\\CCO</smiles> is a hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea. It has a role as an insect attractant, a plant metabolite and a fragrance.


The molecule <smiles>CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1</smiles> <smiles>CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1</smiles> is A methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid. It has the role of metabolite . Its functional parent is L-lysine . It is also related to or classified as primary amine  . It is also related to or classified as sulfonamide  . It is also related to or classified as methyl ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycolipid and a trehalose sulfate. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-).


The molecule <smiles>NC1CC(=O)N(CC(O)=O)C1=O</smiles> <smiles>NC1CC(=O)N(CC(O)=O)C1=O</smiles> is (3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid. Its functional parent is acetic acid . It is also related to or classified as dicarboximide  . It is also related to or classified as pyrrolidinone , aminopyrrolidine .


The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6S,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C[C@H]4C[C@H]5[C@]3([C@]1(CC[C@@H]2C6=CC(=O)OC6)O)O5)O)C</smiles> is a member of the class of cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of cardenolides, a secondary alcohol, a tertiary alcohol, an epoxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid.


The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@@H]([C@H]1O)O)CO)[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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)[O-])O</smiles> <smiles>O([C@@H]1[C@H](OC(O)[C@@H]([C@H]1O)O)CO)[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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)[O-])O</smiles> is major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion .


The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OC(CO)C(C2=CC(=C(C=C2)O)OC)OS(=O)(=O)O</smiles> is a guaiacyl lignin that is ferulic acid in which the phenolic hydrogen is replaced by a sulfoguaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is an alkyl sulfate, a guaiacyl lignin, a methoxycinnamic acid, a primary alcohol and a member of guaiacols. It derives from a ferulic acid and a guaiacylglycerol.


The molecule <smiles>C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C</smiles> <smiles>C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C</smiles> is A retinoid that consists of all-trans-retinol having a hydroxy substituent at position 3 on the cyclohexenyl ring. Its functional parent is all-trans-retinol . It is also related to or classified as diol  . It is also related to or classified as retinoid  .


The molecule <smiles>CCS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> <smiles>CCS(=O)(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CCCCC4</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-4-ethylsulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins J that is (5Z,9Z,13E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators It has a role as a human xenobiotic metabolite and an antineoplastic agent. It is a prostaglandins J and a secondary allylic alcohol. It is a conjugate acid of a prostaglandin J3(1-).


The molecule <smiles>CCC(COC(CCCCC)=O)C</smiles> <smiles>CCC(COC(CCCCC)=O)C</smiles> is 2-methylbutyl hexanoate. Its functional parent is 2-methylbutan-1-ol . It is also related to or classified as hexanoate ester  .


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


The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3</smiles> is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It derives from an aniline.


The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@@]21OC(C)=O)C3(C)C</smiles> is A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of microtubule-stabilising agent . It has the role of human metabolite . Its functional parent is baccatin III . It is also related to or classified as taxane diterpenoid , tetracyclic diterpenoid .


The molecule <smiles>CC1([C@@H](N[C@H](S1)C2C(=O)NC(C(=O)N2)C3=CC=C(C=C3)O)C(=O)O)C</smiles> is a member of the class of 2,5-diketopiperazines obtained via autoaminolysis of amoxicillin. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a member of 2,5-diketopiperazines. It derives from an amoxicillin.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C(C(=O)NC(C1CC(C2N1C2)NC(N)=N)C(=O)O)N</smiles> <smiles>CC(C)C(C(=O)NC(C1CC(C2N1C2)NC(N)=N)C(=O)O)N</smiles> is A dipeptide antibiotic containing an azabicyclohexane ring system that exhibits potent in vitro activity against Penicillium oxalicum and Staphylococcus aureus. It inhibits semi-conservative DNA replication by causing accumulation of 34S DNA species. It has the role of antibacterial agent . It has the role of DNA synthesis inhibitor . It has the role of bacterial metabolite . It is also related to or classified as alkaloid  .   It is also related to or classified as dipeptide  . It is also related to or classified as aziridines , pyrrolidines .


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


The molecule <smiles>O=C(SCCNC(=O)C)C=CCCCCCCCCCCCCC</smiles> <smiles>O=C(SCCNC(=O)C)C=CCCCCCCCCCCCCC</smiles> is A thioester resulting from the formal condensation of the carboxy group of (E)-hexadec-2-enoic acid with the thiol group of N-acetylcysteamine. Its functional parent is (E)-hexadec-2-enoic acid . Its functional parent is N-acetylcysteamine .  It is also related to or classified as thioester  . It is also related to or classified as acetamides .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2</smiles> is an N-sulfonylurea that is 1-tosylurea in which a hydrogen attached to the nitrogen at position 3 is replaced by an azepan-1-yl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and a potassium channel blocker.


The molecule <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-41809. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C/C(=C\\CO)/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3</smiles> is a diterpenoid isolated from Scoparia dulcis and has been shown to exhibit inhibitory activity against beta-glucuronidase from bovine liver. It has a role as a metabolite and an EC 3.2.1.31 (beta-glucuronidase) inhibitor. It is a diterpenoid, a benzoate ester, a hydroxy monocarboxylic acid, a primary alcohol and a carbobicyclic compound.


The molecule <smiles>C1CC1CC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> <smiles>C1CC1CC(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5=CC(=CC=C5)F</smiles> is (6R,7R,8R)-4-(2-cyclopropyl-1-oxoethyl)-7-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> <smiles>C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(6R,7R,8S)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4CC4</smiles> <smiles>C1C[C@@H]2[C@H](COC[C@@H](CN2C(=O)C3=CN=CC=C3)O)O[C@@H]1CC(=O)NCC4CC4</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(3-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclopropylmethyl)acetamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=CC(=O)CC[C@]34C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a steroid saponin that is 6beta-hydroxytestosterone attached to a alpha-D-glucopyranosyl residue at position 6 via glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an alpha-D-glucoside and a monosaccharide derivative. It derives from a 6beta-hydroxytestosterone.


The molecule <smiles>C[C@@H]([C@H](N)C(O)=O)C(O)=O</smiles> <smiles>C[C@@H]([C@H](N)C(O)=O)C(O)=O</smiles> is an aspartic acid derivative having a 3-methyl substituent. It is a conjugate acid of threo-3-methyl-L-aspartate(1-) . It is also related to or classified as amino dicarboxylic acid , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a prostanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (S)-PGA2-S-glutathione conjugate; major species at pH 7.3. It derives from a prostaglandin A2(1-) and a glutathionate(1-). It is a conjugate base of a (S)-PGA2-S-glutathione conjugate.


The molecule <smiles>CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is cyphenothrin. It has the role of agrochemical . It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O)NC(=O)C)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosaminyl residues, linked (2->3), (1->4) and (1->3) respectively, with an alpha-L-fucosyl residue linked to the N-acetyl-beta-D-glucosaminyl residue. It derives from an alpha-L-Fucp-(1->3)-[beta-D-Galp(1->4)]-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc.


The molecule <smiles>Cl.[H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> <smiles>Cl.[H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is the hydrochloride salt of colforsin daropate. It is a drug used for the treatment of acute heart failure. It directly stimulates adenylate cyclase and produces positive inotropic and vasodilator effects accompanied by the increase in cellular cAMP. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of cardiotonic drug . It has the role of adenylate cyclase agonist . It is also related to or classified as hydrochloride .


The molecule <smiles>C(C#N)[C@@H](C(=O)[O-])N</smiles> is the conjugate base of 3-cyano-L-alanine; major species at pH 7.3. It is a L-alpha-amino acid anion and a cyanoamino acid anion. It is a conjugate base of a 3-cyano-L-alanine and a 3-cyano-L-alanine zwitterion.


The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC(=O)[O-]</smiles> is the indol-3-yl carboxylic acid anion formed by loss of a proton from the carboxy group of (5-hydroxyindol-3-yl)acetic acid; principal microspecies at pH 7.3 It has a role as a human metabolite. It is a conjugate base of a (5-hydroxyindol-3-yl)acetic acid.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C/CNC1=NC=NC2=C1N(C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CO</smiles> is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-7. It has a role as a plant metabolite. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosylzeatin.


The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCCO</smiles> <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC(O)=O)O)=O)/C=C\CCCCCO</smiles> is A member of the class of leukotrienes that is leukotriene B4 in which the hydroxy group at position 12 has been oxidised to the corresponding ketone and one of the methyl hydrogens at position 20 replaced by a hydroxy group. Its functional parent is leukotriene B4 . It is a conjugate acid of 12-oxo-20-hydroxyleukotriene B4(1-) .  It is also related to or classified as primary alcohol  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as leukotriene  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy polyunsaturated fatty acid , oxo fatty acid .


The molecule <smiles>C(CCC(C(=O)O)O)CCC(=O)O</smiles> is a 2-hydroxydicarboxylic acid that is the 2-hydroxy derivative of suberic acid. It has a role as a metabolite. It derives from a suberic acid.


The molecule <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCCO</smiles> <smiles>C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCCO</smiles> is A leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as leukotriene anion .


The molecule <smiles>C[C@@H]([C@@H](O)C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>C[C@@H]([C@@H](O)C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of L-erythro-3-methylmalyl-CoA. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a phosphatidylcholine 34:2 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 42:5 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It is a phosphatidylcholine 42:5 and a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It derives from an icosanoic acid.


The molecule <smiles>C1=CC2=C(C=CN2)C(=C1)O</smiles> is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is a member of phenols and a member of hydroxyindoles.


The molecule <smiles>COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\C=C\C([O-])=O</smiles> <smiles>COc1cc(cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O)\C=C\C([O-])=O</smiles> is dicarboxylate anion of sinapic acid (S)-malate ester. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 3 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.


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)CC5=CC=C(C=C5)C(F)(F)F</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)CC5=CC=C(C=C5)C(F)(F)F</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(C(=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 hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyheptadecanoic acid It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 2-hydroxyheptadecanoic acid. It is a conjugate acid of a 2-hydroxyheptadecanoyl-CoA(4-).


The molecule <smiles>CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC#N)(=O)C</smiles> is a member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. It is a member of pyridines, a sulfoximide, a nitrile and an organofluorine compound.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)[O-]</smiles> is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an indole-3-acetic acid.


The molecule <smiles>C([C@@H](CC([O-])=O)OC(CCCC)=O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> <smiles>C([C@@H](CC([O-])=O)OC(CCCC)=O)[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]</smiles> is valeryl-L-carnitine-d9.  It is also related to or classified as O-valeroyl-L-carnitine  . It is also related to or classified as deuterated compound .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#29. It derives from an oscr#29. It is a conjugate acid of an oscr#29-CoA(4-).


The molecule <smiles>[NH4+].[O-]P(=O)([O-])[O-].[Mg+2]</smiles> is an inorganic phosphate that is the ammonium magnesium salt of phosphoric acid. It has a role as a fertilizer. It is an inorganic phosphate, an ammonium salt and a magnesium salt. It contains a phosphate(3-).


The molecule <smiles>O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2]</smiles> is a hydrate that is the heptahydrate form of cobalt(2+) sulfate. It has a role as a carcinogenic agent and a genotoxin. It contains a cobalt(2+) sulfate.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as 2-hydroxytetracosanoyl. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a sphinganine.


The molecule <smiles>CC(C)=CC1C(C(O)=O)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(O)=O)C1(C)C</smiles> is A monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has the role of plant metabolite . Its functional parent is cyclopropanecarboxylic acid . It is also related to or classified as monocarboxylic acid , cyclopropanes .


The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)[O-])NC(=O)CCl</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3.


The molecule <smiles>CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C</smiles> is a taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is a taxane diterpenoid and an acetate ester.


The molecule <smiles>C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O[C@@H]6O[C@H]([C@@H]([C@@H](C6)O)O)C</smiles> <smiles>C1=CC(=C2C(=C1)C(C3=C(C2=O)N4C(C5=C3C(=CC(=C5)C)O)(OC([C@@]4([C@H](CC)C)[H])=O)[H])=O)O[C@@H]6O[C@H]([C@@H]([C@@H](C6)O)O)C</smiles> is A jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of Aurora kinase inhibitor . It has the role of bacterial metabolite . Its functional parent is jadomycin A . It is also related to or classified as glycoside  . It is also related to or classified as organic heteropentacyclic compound , jadomycin .


The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)[C@H]1O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(OC)C=C4)[C@H]1O)C)[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)C</smiles> is Epimedoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O=C(OC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCCCC</smiles> <smiles>O=C(OC)C1=C(C=C(/C=C/C)N=C1)/C=C(/C(=O)C)\CC(=O)CCCCCCC</smiles> is Monasnicotinate C. It is also related to or classified as pyridines , aromatic carboxylic acid .


The molecule <smiles>COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)[NH2+]CCC[NH2+]CCCl</smiles> is an ammonium ion that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of an acridine half-mustard.


The molecule <smiles>CCCCCCCC/C=C\\CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (7Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (7Z)-3-oxohexadecenoyl-CoA.


The molecule <smiles>C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)\\C(C)C</smiles> is a tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has a role as a fungal metabolite. It is a tetracyclic triterpenoid, a 14alpha-methyl steroid and a 3beta-sterol. It derives from a lanosterol.


The molecule <smiles>C[n+]1ccccc1\C=N\O</smiles> <smiles>C[n+]1ccccc1\C=N\O</smiles> is A pyridinium ion that is 1-methylpyridinium substituted by a (hydroxyimino)methyl group at position 2. It has the role of antidote to sarin poisoning . It has the role of cholinergic drug . It has the role of cholinesterase reactivator . It has the role of antidote to organophosphate poisoning . It is also related to or classified as pyridinium ion .


The molecule <smiles>CCCCCC(/C=C/C(=O)O)O</smiles> is a medium-chain fatty acid that is non-2-enoic acid substituted at position 4 by a hydroxy group. It is an olefinic fatty acid, a hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid.


The molecule <smiles>[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12</smiles> <smiles>[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12</smiles> is A cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has the role of alpha-adrenergic antagonist . It has the role of antimalarial . It has the role of anti-arrhythmia drug . It has the role of sodium channel blocker . It has the role of muscarinic antagonist . It has the role of P450 inhibitor . It has the role of potassium channel blocker . It has the role of EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor . It has the role of EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor . It has the role of drug allergen . It is also related to or classified as cinchona alkaloid .


The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31</smiles> is a dibenzoazepine that is 5H-dibenzo[b,f]azepine substituted by a 3-(dimethylamino)propyl group at the nitrogen atom. It has a role as an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It derives from a hydride of a 5H-dibenzo[b,f]azepine.


The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A(4-) obtained by deprotonation of the four phosphate OH groups of the lipid A obtained from E. coli; major species at pH 7.3. It is a conjugate base of a lipid A (E. coli).


The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9R,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(CC(=O)C1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=O)CC2(C)C)C)\\C)\\C)/C)/C</smiles> is a carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It derives from a hydride of a beta-carotene.


The molecule <smiles>CC(=C)C1CCC2(C(C1)O2)C</smiles> is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has a role as a plant metabolite. It is a limonene monoterpenoid and an epoxide.


The molecule <smiles>[C@@]123CCC[C@]([C@]1([C@@H]([C@]45[C@]2(CC[C@H](C4)C(C5)=C)[H])C(=O)O)[H])(C(OC3)=O)C</smiles> <smiles>[C@@]123CCC[C@]([C@]1([C@@H]([C@]45[C@]2(CC[C@H](C4)C(C5)=C)[H])C(=O)O)[H])(C(OC3)=O)C</smiles> is A C20-gibberellin that is the lactone form of gibberellin A15. It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of bacterial metabolite .  It is also related to or classified as lactone  . It is also related to or classified as C20-gibberellin , gibberellin monocarboxylic acid .


The molecule <smiles>CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that has octanoyl as the 3-acyl group. It is a 1-monooctanoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-octanoyl-sn-glycerol.


The molecule <smiles>CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an optically active form of O-butanoylcarnitine having L-configuration. It has the role of metabolite . It is also related to or classified as saturated fatty acyl-L-carnitine  . It is also related to or classified as short-chain fatty acyl-L-carnitine  . It is also related to or classified as O-butanoylcarnitine  .


The molecule <smiles>CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C</smiles> is a phenothiazine substituted at position 2 (para to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. It has a role as a dopaminergic antagonist and a first generation antipsychotic. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound.


The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-beta-D-manno-octulosonic acid.


The molecule <smiles>CC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> <smiles>CC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O</smiles> is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a trihydroxyflavone.


The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of a chain of three D-mannose residues linked sequentially alpha(1->2) and alpha(1->3), with an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->6) to the mannose residue at the reducing end, this reducing-end residue also being beta-linked to a 5-aminopentyl group.


The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])[N+]#N</smiles> is the aromatic diazonium ion that is diazotised 4-aminobenzoic acid. It has a role as a hapten. It derives from a benzoate.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> is (8R,9R,10S)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)CCCCCCCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 17-methyloctadecanoate.