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)CO)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is beta-D-GlcpNAc-(1->6)-alpha-D-Manp in which the acetamidoglucopyranosyl moiety has been glycosylated at position 3 by an alpha-L-fucopyranosyl group. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->6)-alpha-D-Manp and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.


The molecule <smiles>CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC</smiles> is a pyridoisoquinoline comprising emetam having a hydroxy group at the 6'-position and methoxy substituents at the 7'-, 10- and 11-positions. It derives from a hydride of an emetan.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(/C=C/C=C/C(C(CCCCCC(=O)[O-])O)O)O</smiles> is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3.


The molecule <smiles>C1C[C@@]2([H])C(N[C@H](C(N2C1)=O)CC(C)C)=O</smiles> <smiles>C1C[C@@]2([H])C(N[C@H](C(N2C1)=O)CC(C)C)=O</smiles> is A homodetic cyclic peptide composed from leucyl and prolyl residues. It has the role of marine metabolite . It has the role of bacterial metabolite .  It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide , pyrrolopyrazine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate having palmitoyl as the acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a 1-palmitoylglycerol 3-phosphate. It is a conjugate acid of a 1-palmitoyl-sn-glycerol 3-phosphate(2-).


The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> <smiles>CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8S,9R,10R)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]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>CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CS3</smiles> <smiles>CC(C)OC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CS3</smiles> is 2-[[oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide  .  It is also related to or classified as isopropyl ester  . It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>C(CS(=O)(=O)[O-])S</smiles> is an organosulfonate oxoanion that is the conjugate base of coenzyme M; major species at pH 7.3. It is a conjugate base of a coenzyme M.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[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)O)O</smiles> is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages.


The molecule <smiles>CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(O)=O</smiles> <smiles>CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(O)=O</smiles> is A pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid, substituted at position 2 by a pyrrolidin-1-yl group and at position 8 by an ethyl group. A synthetic antibacterial which is used for the treatment of urinary tract and intestinal infections. It has the role of antibacterial drug . It has the role of DNA synthesis inhibitor .   It is also related to or classified as pyridopyrimidine  . It is also related to or classified as monocarboxylic acid , pyrrolidines , tertiary amino compound , quinolone antibiotic .


The molecule <smiles>N=1N(C(=C(C(C1)=O)C(=O)O)CC)C2=CC=C(C=C2)Cl</smiles> <smiles>N=1N(C(=C(C(C1)=O)C(=O)O)CC)C2=CC=C(C=C2)Cl</smiles> is A pyridazinone that is 1-(p-chlorophenyl)pyridazin-4-one which is substituted at positione 5 and 6 by carboxy and ethyl groups, respectively. It is used (particularly as the potassium salt, known as clofencet-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent . It is a conjugate acid of clofencet(1-) . It is also related to or classified as monocarboxylic acid , pyridazinone , biaryl , monochlorobenzenes .


The molecule <smiles>C1=CC=C(C=C1)C(C(=O)O)S(=O)(=O)O</smiles> is an member of the class of phenylacetic acids that is phenylacetic acid in which one of the hydrogens alpha- to the carboxy group has been replaced by a sulfo group. It is an organosulfonic acid and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of an alpha-sulfophenylacetate.


The molecule <smiles>C=1C(=CC=C(C1)OS(O)(=O)=O)CC=C</smiles> <smiles>C=1C(=CC=C(C1)OS(O)(=O)=O)CC=C</smiles> is an aryl sulfate that is chavicol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is chavicol . It is a conjugate acid of chavicol sulfate . It is also related to or classified as aryl sulfate , olefinic compound .


The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCN)N)O</smiles> is an N-glycosyl compound consisting of 2-amino-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine in which the amino group at position 2 of the gulopyranosyl moiety is acylated by a peptide unit made up of between 1 and 7 N(epsilon)-linked units of beta-lysine. It has a role as a metabolite. It is a N-glycosyl compound, a carbamate ester, a member of guanidines, a lactam and a carboxamide.


The molecule <smiles>CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](C3=NC5=CC=CC=C45)CO</smiles> is an indole alkaloid that is the 1,2-dehydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an indole alkaloid, an organic heteropentacyclic compound and a primary alcohol.


The molecule <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(=O)C)OC)=O)/CCC=C(C)C</smiles> <smiles>C/C(=C\CC\C(\C)=C\C[C@]12C(C=C([C@H]([C@H]1O2)OC(=O)C)OC)=O)/CCC=C(C)C</smiles> is A class II yanuthone that is yanuthone X2 in which the hydroxy group at position 4 of the 5,6-epoxycyclohex-2-en-1-one core has been converted to the corresponding acetate ester. Like yanuthone X2, yanuthone X1 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X1, compared with = 51.7 +-4.7 muM for yanuthone X2). It has the role of Aspergillus metabolite . Its functional parent is yanuthone X2 .  It is also related to or classified as acetate ester  . It is also related to or classified as enol ether  . It is also related to or classified as class II yanuthone .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-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>ClC1=CC=C(OC=2C=C(COCC(C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> <smiles>ClC1=CC=C(OC=2C=C(COCC(C3=CC=C(OCC)C=C3)C(F)(F)F)C=CC2)C=C1</smiles> is an aromatic ether that is [3-(4-chlorophenoxy)phenyl]methanol in which the hydroxy group is replaced by a 2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy group.  It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , monochlorobenzenes .


The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCO)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 22-positions. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a secondary allylic alcohol, a dihydroxydocosahexaenoic acid and an omega-hydroxy fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.


The molecule <smiles>CC(C)(C1=CC=CC=C1O)C2=CC=CC=C2O</smiles> is a polyphenol consisting of propane in which both methylene hydrogens at position 2 have been replaced by 2-hydroxyphenyl groups.


The molecule <smiles>CC1=C(SC(=N1)C(=O)O)CCOP(=O)(O)O</smiles> is 1,3-Thiazole substituted at C-2, -4 and -5 with carboxy, methyl and 2-(phosphonooxy)ethyl groups respectively. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It is a conjugate acid of a 2-(2-carboxy-4-methylthiazol-5-yl)ethyl phosphate(3-).


The molecule <smiles>C(CC(=O)O)C(=O)C(=O)N</smiles> is a 4-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 4-oxoglutaramate.


The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C(=O)O)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by carboxy groups at positions 23 and 28 and hydroxy groups at positions 3 and 16 ( the 3beta,16alpha stereoisomer). It has a role as a metabolite. It is a pentacyclic triterpenoid, a hydroxy carboxylic acid and a secondary alcohol. It derives from a hydride of an oleanane.


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)CC4CC4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H](C(=O)O)N)[Se]</smiles> is the L-enantiomer of selenocysteine. It has a role as a human metabolite. It is a L-alpha-amino acid, a selenocysteine, a proteinogenic amino acid and a L-alanine derivative. It is a conjugate base of a L-selenocysteinium. It is a conjugate acid of a L-selenocysteinate(1-). It is an enantiomer of a D-selenocysteine. It is a tautomer of a L-selenocysteine zwitterion.


The molecule <smiles>CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1</smiles> <smiles>CC(=O)O[C@@H](C=C)c1ccc(OC(C)=O)cc1</smiles> is an  acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . It has the role of plant metabolite . Its functional parent is chavicol .  It is also related to or classified as acetate ester  . It is also related to or classified as phenylpropanoid .


The molecule <smiles>C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+].[Na+]</smiles> is an organic salt, being the disodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.


The molecule <smiles>C[C@@]1(CC[C@@H](C([C@@H]1CC[C@@]2([C@H](CCC3=COC4=C(C[C@H]32)C=C(C=C4)C(=O)O)Br)C)(C)C)Br)O</smiles> is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6 and 6a and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). An isomer of callophycoic acid C, it is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.


The molecule <smiles>CC1=CC(=NC=C1)NS(=O)(=O)C2=CC(=C(N=C2)Cl)Br</smiles> <smiles>CC1=CC(=NC=C1)NS(=O)(=O)C2=CC(=C(N=C2)Cl)Br</smiles> is 5-bromo-6-chloro-N-(4-methyl-2-pyridinyl)-3-pyridinesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .


The molecule <smiles>C/C/1=C\\CC/C(=C\\C[C@@H](CC1)C(C)(C)O)/C</smiles> is a germacrane sesquiterpenoid that is germacra-1(10),4-diene carrying an additional hydroxy substituent at position 11. It is a germacrane sesquiterpenoid and a tertiary alcohol.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)OS(=O)(=O)O)O)O</smiles> is a monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has a role as an epitope. It derives from a beta-D-galactose.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C78 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-12-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}dodecyl]hexacosanoic acid.


The molecule <smiles>CC(=O)OCCOCCOC(=O)C</smiles> is an acetate ester that is the diacetate obtained by the formal condensation of the two hydroxy groups of diethylene glycol with two molecules of acetic acid respectively. It has a role as a metabolite. It derives from a diethylene glycol.


The molecule <smiles>C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal and an indolocarbazole.


The molecule <smiles>O=C1O[C@H]([C@@H](NC(=O)/C(/NC(=O)C[C@H](O[C@@H]2O[C@H]([C@H](O)[C@@H]([C@@H]2O)O)CO)CCCCCCCCCCC)=C/C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(N[C@@H](C(NCC(N([C@@H](C(N[C@H]1CCCN=C(N)N)=O)[C@H](O)C)C)=O)=O)CCC(=O)N)=O)CC(C)C)[C@@H](O)C)C</smiles> <smiles>O=C1O[C@H]([C@@H](NC(=O)/C(/NC(=O)C[C@H](O[C@@H]2O[C@H]([C@H](O)[C@@H]([C@@H]2O)O)CO)CCCCCCCCCCC)=C/C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(N[C@@H](C(NCC(N([C@@H](C(N[C@H]1CCCN=C(N)N)=O)[C@H](O)C)C)=O)=O)CCC(=O)N)=O)CC(C)C)[C@@H](O)C)C</smiles> is Herbicolin A. It is also related to or classified as glycoside  . It is also related to or classified as cyclodepsipeptide  .


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=NCC(=O)O)NC3=CC=C(C=C3)C#N</smiles> is a trisubstituted guanidine, carrying 4-cyanophenyl, diphenylmethyl and carboxymethyl substituents, which is known to act as a highly potent sweetening agent. It has a role as an epitope and a sweetening agent. It is a glycine derivative and a member of guanidines.


The molecule <smiles>C[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> <smiles>C[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is A doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-succinyl-L-alpha-amino acid. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


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


The molecule <smiles>COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3</smiles> is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a benzoyl group at position 5. It has a role as an antinematodal drug, a tubulin modulator and a microtubule-destabilising agent. It is a member of benzimidazoles, a carbamate ester and an aromatic ketone. It derives from a hydride of a 1H-benzimidazole.


The molecule <smiles>N[C@@H](CS([O-])=O)C([O-])=O</smiles> <smiles>N[C@@H](CS([O-])=O)C([O-])=O</smiles> is dianion of 3-sulfino-L-alanine arising from deprotonation of carboxy and sulfinate groups.  It is also related to or classified as L-alpha-amino acid anion  . It is also related to or classified as alkanesulfinate .


The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)NCC(=O)[O-]</smiles> is the zwitterion of L-prolinylglycine resulting from the transfer of a proton from the hydroxy group of glycine to the amino group of proline. Major microspecies at pH 7.3. It is a tautomer of a L-prolylglycine.


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3C)CCC(=O)O)CCC(=O)O.[Fe]</smiles> is a metalloporphyrin consisting of coproporphyrin III with a central iron atom. It has a role as a cofactor. It is a conjugate acid of a Fe-coproporphyrin III(4-).


The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@@H](O1)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)CO)O)O)O)CO)O)O)O)O)O)O</smiles> is a trimeric glycoside phosphate comprising three beta-D-ribosyl-(1->1)-D-ribitol-5-phosphate repeating units that are joined to each other by phosphodiester linkages. It derives from a ribitol.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-3 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 19, 22, 25 ,28 and 31 (the 19Z,22Z,25Z,28Z,31Z-isomer). It is an omega-3 fatty acid and a tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoate.


The molecule <smiles>C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a steroid acid that is 5alpha-cholest-7-en-26-oic acid that has S configuration at position 25 and is substituted by a hydroxy group at the 3alpha position. It is an endogenous ligand for DAF-12 in Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 3alpha-hydroxy steroid, a steroid acid, a monocarboxylic acid and a cholestanoid.


The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino oligosaccharide comprising a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine branched tetrasaccharide, onto the mannosyl residue of which are two beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide units linked (1->3) and (1->6). It is also related to or classified as glucosamine oligosaccharide , amino oligosaccharide .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of tetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a tetradecanedioyl-CoA(5-).


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


The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-octadecenoic acid. It derives from a cis-vaccenic acid. It is a conjugate acid of an (11Z)-octadecenoyl-CoA(4-).


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


The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)OS(=O)(=O)[O-])[O-]</smiles> is a phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a phenyl sulfate oxoanion and an unsaturated fatty acid anion. It derives from a trans-caffeic acid. It is a conjugate base of a caffeic acid 3-sulfate.


The molecule <smiles>C(CC(=O)N[C@@H](CS[Se]SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a carboxylic acid anion resulting from the deprotonation of all four carboxy groups and the protonation of both of the primary amino groups of selenodiglutathione. The major species at pH 7.3. It is a conjugate base of a selenodiglutathione.


The molecule <smiles>CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with methylamine. Used for the treatment of of metastatic castration-resistant prostate cancer. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a thiocarbonyl compound, a nitrile, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.


The molecule <smiles>CN(CC#C)C1=C(C=NN1C2=NN3CCCCC3=C2Cl)C#N</smiles> is an organochlorine compound, a nitrile, a terminal acetylenic compound and a biaryl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, an agrochemical and a herbicide.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6R,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N</smiles> is azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene.


The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> <smiles>COCC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C#CCC3CCCC3)CO</smiles> is (2R,3R,4R)-3-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=NC(=CC=C1)CC(=O)N2CCC3=C2C=CC(=C3F)C4=CN(C5=NC=NC(=C45)N)C</smiles> is a pyrrolopyrimidine that is 7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine which has been substituted at position 5 by a 4-fluoro-2,3-dihydro-1H-indol-5-yl group, the nitrogen of which has been acylated by a (6-methylpyridin-2-yl)acetyl group. An orally bioavailable PERK inhibitor. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, a PERK inhibitor and an antineoplastic agent. It is a pyrrolopyrimidine, a biaryl, a member of indoles, a member of methylpyridines, an organofluorine compound and a tertiary carboxamide.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O</smiles> is a HETE having a (5S)-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a human metabolite and a mouse metabolite. It derives from an icosa-6,8,11,14-tetraenoic acid. It is a conjugate acid of a 5(S)-HETE(1-).


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 1-(3-fluorophenyl)-3-[(4R,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O</smiles> is an amino disaccharide consisting of two molecules of 2-amino-2-deoxy-beta-D-glucopyranose linked by a (1->3) glycosidic bond. It is an aminoglycoside and an amino disaccharide.


The molecule <smiles>C(C(C(=O)O)N)S(=O)(=O)O</smiles> is an amino sulfonic acid that is the sulfonic acid analogue of cysteine. It has a role as an animal metabolite. It is an alanine derivative, an amino sulfonic acid, a carboxyalkanesulfonic acid, a cysteine derivative and a non-proteinogenic alpha-amino acid.


The molecule <smiles>CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(=O)C</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has a role as an angiogenesis inhibitor. It derives from a fumagalone.


The molecule <smiles>CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid with ethanol. It has a role as a proherbicide.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N</smiles> is a purine nucleoside in which guanine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has a role as a fundamental metabolite. It is a purines D-ribonucleoside and a member of guanosines. It derives from a guanine.


The molecule <smiles>C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(\C)=C\C([O-])=O</smiles> <smiles>C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(\C)=C\C([O-])=O</smiles> is A retinoate that is the conjugate base of 11-cis-retinoic acid, obtaained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as retinoate  .


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide that is acadesine in which the hydroxy group at the 5' position has been converted to its monophosphate derivative. It has a role as a cardiovascular drug, a plant metabolite, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 1-(phosphoribosyl)imidazolecarboxamide and an aminoimidazole. It derives from an acadesine. It is a conjugate acid of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-).


The molecule <smiles>C1=CC(=C(C=C1CCC(=O)O)O)O</smiles> is a monocarboxylic acid that is 3-phenylpropionic acid substituted by hydroxy groups at positions 3 and 4. Also known as dihydrocaffeic acid, it is a metabolite of caffeic acid and exhibits antioxidant activity. It has a role as an antioxidant and a human xenobiotic metabolite. It is a monocarboxylic acid, a member of catechols and a (dihydroxyphenyl)propanoic acid. It derives from a 3-phenylpropionic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)propanoate.


The molecule <smiles>CC(=C)[C@H]1C[C@@H](C(C1)(C)C)C2=C(C3=C(C=C2O)OC4=C(C3=O)C=CC=C4O)O</smiles> is a member of the class of xanthones that is 5-O-demethylpaxanthonin, in which hydroxy group at position 6 is replaced by a hydrogen. Isolated from the leaves of Hypericum styphelioides, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones and a member of phenols. It derives from a 5-O-demethylpaxanthonin.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl-CoA. It is a conjugate base of an (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA.


The molecule <smiles>CCCCC/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is an icosanoid anion that is the conjugate base of 10,11-dihydroleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydroleukotriene B4.


The molecule <smiles>C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/O)N</smiles> is a 6-oxo monocarboxylic acid that is (2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid in whith one of the ortho positions of the phenyl ring is substituted by an amino group. It is a 6-oxo monocarboxylic acid, an amino monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate.


The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC(=C(C=C3)OC)O)C</smiles> is a trihydroxyflavanone that is hesperetin substituted by a prenyl group at position 8. Isolated from Macaranga conifera, it exhibits inhibitory activity against breast cancer resistance protein. It has a role as a metabolite and a breast cancer resistance protein inhibitor. It is a trihydroxyflavanone, a monomethoxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It derives from a hesperetin.


The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has the role of mouse metabolite . It has the role of human metabolite . It is a conjugate acid of thromboxane B2(1-) . It is also related to or classified as thromboxanes B  .


The molecule <smiles>CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a C5-acylcarnitine having isovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from an isovaleric acid.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a tetrapeptide composed of L-asparagine, L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine, a L-phenylalanine and a L-aspartic acid.


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)C(=O)[O-])O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)[O-])O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxy and 5-hydroxy groups of luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate; major microspecies at pH 7.3 (according to Marvin 6.2.0.). It is a carbohydrate acid derivative anion and a tricarboxylic acid anion. It is a conjugate base of a luteolin 7-O-[(beta-D-glucosyluronate)-(1->2)-(beta-D-glucosiduronate)] 4'-O-beta-D-glucosiduronate.


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)COS(=O)(=O)O)OS(=O)(=O)O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>C1CC(=O)[C@H]([C@H]1CC(=O)[O-])C/C=C\\CCO</smiles> is a 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a tuberonic acid.


The molecule <smiles>CCOC(=O)CN1C2=C(C=C(C=C2)S(=O)(=O)N)SC1=NC(=O)C3=C(C4=CC=CC=C4S3)Cl</smiles> <smiles>CCOC(=O)CN1C2=C(C=C(C=C2)S(=O)(=O)N)SC1=NC(=O)C3=C(C4=CC=CC=C4S3)Cl</smiles> is 2-[2-[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetic acid ethyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC1=C(C(=CC=C1)C)C</smiles> is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite.


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14293. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C=C1)C2C(C(=O)C3=CC=CC=C3O2)O</smiles> is the simplest member of the class of dihydroflavonols that is flavanone with a hydroxy substituent at the 3-position. It is a member of dihydroflavonols and a secondary alpha-hydroxy ketone.


The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)C(=O)C</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent, a bacterial metabolite and a marine metabolite. It is an enoate ester, a lactam, a cyclic ether and an organosulfur heterocyclic compound.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholest-7-ene.


The molecule <smiles>CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is an ether, an aromatic amide and an organosulfonic acid.


The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@@H](CC1)C(=C)C=O)/C</smiles> is a sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It derives from a hydride of a germacrene A.


The molecule <smiles>C=1C=CC=C(C1C)OS(O)(=O)=O</smiles> <smiles>C=1C=CC=C(C1C)OS(O)(=O)=O</smiles> is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. Its functional parent is o-cresol . It is a conjugate acid of o-cresol sulfate . It is also related to or classified as aryl sulfate .


The molecule <smiles>CC1=CC2=C(C=C1)OC(=CC2=NC(CC(C)C)C(=O)O)C3=CC=C(C=C3)OC</smiles> <smiles>CC1=CC2=C(C=C1)OC(=CC2=NC(CC(C)C)C(=O)O)C3=CC=C(C=C3)OC</smiles> is 2-[[2-(4-methoxyphenyl)-6-methyl-1-benzopyran-4-ylidene]amino]-4-methylpentanoic acid. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=CC=C(C=C1)C=CC=C2C(=O)OC(=N2)C=CC3=CC=CC=C3</smiles> <smiles>C1=CC=C(C=C1)C=CC=C2C(=O)OC(=N2)C=CC3=CC=CC=C3</smiles> is 4-cinnamylidene-2-(2-phenylethenyl)-5-oxazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1C[C@H](NC1)C(=O)N2C[C@@H](C[C@H]2C(=O)O)O</smiles> is a dipeptide composed of L-proline and L-hydroxyproline residues. It is a biomarker for bone collagen degradation. It has a role as a diagnostic agent, a human metabolite and a biomarker. It derives from a L-proline and a trans-4-hydroxy-L-proline. It is a tautomer of a Pro-Hyp zwitterion.


The molecule <smiles>CCCCNC1=CC=C(C=C1)C(=O)O</smiles> is 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group.


The molecule <smiles>Cn1cnc(C[C@H](N)C(O)=O)c1</smiles> <smiles>Cn1cnc(C[C@H](N)C(O)=O)c1</smiles> is A L-histidine derivative in which the methyl group is at N(tele)-position. It has the role of human metabolite . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-histidine derivative .


The molecule <smiles>C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N</smiles> is an indole alkaloid that is a thienoindole ring with carboxamide group and chlorine substituents at positions 2 and 6 respectively. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is an indole alkaloid, an organosulfur heterocyclic compound, an organic heterotricyclic compound, an organochlorine compound, a monocarboxylic acid amide and an aromatic amide.


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


The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)[C@]2(C(=O)C4=C1C=CC=C4O)O)O)[O-])C(=O)N)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an an 11a-hydroxytetracyline zwitterion. It is a tautomer of an 11a-hydroxytetracycline.


The molecule <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>COC1=CC=CC=C1NC(=O)N2CCCCN3[C@@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (8R,9R,10R)-10-(hydroxymethyl)-N-(2-methoxyphenyl)-9-[4-(2-phenylethynyl)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>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCC/C=C\\CCCCCC)O)O</smiles> is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxyhexadec-9-enoyl. It has a role as a human urinary metabolite.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(5S,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a tetrapeptide consisting of two L-aspartic acid residues, an L-glutamyl residue and an L-valine residue with an acetyl group at the N-terminal and with the C-terminal carboxy group reduced to an aldehyde. It is an inhibitor of caspase-3/7. It has a role as a protease inhibitor.


The molecule <smiles>N1([O])C(CCC1(C)C)(C)C</smiles> <smiles>N1([O])C(CCC1(C)C)(C)C</smiles> is PROXYL. It has the role of radical scavenger . It is also related to or classified as pyrrolidines , aminoxyls .


The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N</smiles> is a dipeptide that is the N-(L-seryl) derivative of L-phenylalanine. It has a role as a metabolite. It derives from a L-serine and a L-phenylalanine.


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)C4CCCCC4</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)C4CCCCC4</smiles> is N-[[(3S,9S,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]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C2C3=CC=CC=C3SC2=C(C4=C1SC5=CC=CC=C54)C</smiles> is an organic heteropentacyclic compound that is p-xylene in which the 2-3 and 5-6 bonds of the benzene ring have each been fused with the b edge of a benzothiophene moiety. It has a role as a mutagen. It is an organic heteropentacyclic compound and an organosulfur heterocyclic compound.


The molecule <smiles>C1=CC(=C(C=C1[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O</smiles> is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin.


The molecule <smiles>C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)NC6=NC(=NC(=N6)Cl)NC7=C8C(=CC(=C7)S(=O)(=O)O)C=C(C(=C8O)N=NC9=CC=CC=C9S(=O)(=O)O)S(=O)(=O)O)Cl)O)S(=O)(=O)O</smiles> is a bis(azo) compound that consists of a benzene core having two (4-amino-6-chloro-1,3,5-triazin-2-yl)amino groups attached at positions 1 and 4 and which in turn have 5-hydroxy-6-[(2-sulfophenyl)diazenyl]-2,7-disulfonaphthalen-4-yl groups attached to their 4-amino functions. It has a role as a dye. It is a bis(azo) compound, a member of azobenzenes, a chloro-1,3,5-triazine, a diamino-1,3,5-triazine and a naphthalenesulfonic acid.


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNCC(=O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having 5-carboxymethylaminouracil as the nucleobase. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.


The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC</smiles> <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCC5=CC=C(C=C5)OC</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[(4-methoxyphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>CC1(C(CC2=C(O1)C3=CC=CC=C3C(=O)C2=O)Br)C</smiles> is a benzochromenone that is beta-lapachone in which one of the hydrogens attached to the carbon adjacent to that bearing the gem-dimethyls is replaced by a bromine. It is a benzochromenone, an organobromine compound and a member of orthoquinones.


The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC</smiles> is a phosphatidic acid (36:2) in which both acyl groups are specified as octadec-9-enoyl. It has a role as a mouse metabolite and a rat metabolite.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)OP(=O)([O-])OCCCN)CO)CO)O)O</smiles> is the organophosphate oxoanion formed by proton loss from each of the phospho groups of dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate It is a conjugate base of a dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate.


The molecule <smiles>[NH3+]C(C([O-])=O)CCC(=O)NC(C(=O)[O-])CC</smiles> <smiles>[NH3+]C(C([O-])=O)CCC(=O)NC(C(=O)[O-])CC</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)[O-]</smiles> is a dotriacontapentaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid.


The molecule <smiles>CCCCCCCCCCCCC[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 long-chain (3S)-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxypalmitic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an 11,12-saturated fatty acyl-CoA and a long-chain (3S)-hydroxy fatty acyl-CoA. It derives from a palmitoyl-CoA and a (S)-3-hydroxypalmitic acid. It is a conjugate acid of a (S)-3-hydroxypalmitoyl-CoA(4-).


The molecule <smiles>COC1=CC=CC=C1CN2[C@@H]([C@@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> <smiles>COC1=CC=CC=C1CN2[C@@H]([C@@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COCCCN=C1C(C(=O)C2=CC=CC=C2C1=O)Cl</smiles> <smiles>COCCCN=C1C(C(=O)C2=CC=CC=C2C1=O)Cl</smiles> is 2-chloro-3-(3-methoxypropylimino)naphthalene-1,4-dione. It is also related to or classified as imine  . It is also related to or classified as cyclic ketone .


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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal. It is an amino trisaccharide and a galactosamine oligosaccharide.


The molecule <smiles>CC(O)C(N)C(O)=O</smiles> <smiles>CC(O)C(N)C(O)=O</smiles> is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has the role of plant metabolite . It is also related to or classified as alpha-amino acid  .


The molecule <smiles>CC/C(=N/NC1=NC(=CS1)C2=CC=C(C=C2)Cl)/C</smiles> is a member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.


The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying carboxy and methyl substituents at position 4. It has a role as a human metabolite. It is a 3beta-sterol, a cholestanoid and a steroid acid. It is a conjugate acid of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a mannooligosaccharide derivative that is alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->6)-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy group at position 3 of the mannopyranosyl residue attached to the acetamidoglucose moiety has been glycosylated by an alpha-D-mannopyranosyl group. It is an amino pentasaccharide, a member of acetamides and a mannooligosaccharide derivative.


The molecule <smiles>CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4). It is an [8)-alpha-Neu5Pr-(2->]n and an amino tetrasaccharide.


The molecule <smiles>C1[C@@H]2[C@@H](C([C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O</smiles> is a linear-fused organic heterotetracyclic compound consisting of a [1,3,2]dioxaphosphinane fused to a pyran ring which is in turn fused to a pteridine ring system. Molybdenum cofactor biosynthesis intermediate. Dehydrated derivative known as precursor Z. It has a role as an Escherichia coli metabolite. It is an organic heterotetracyclic compound, an oxacycle, an organonitrogen heterocyclic compound and a ketone hydrate.


The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3C#N)CO</smiles> is (2S,3S,4S)-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=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 the phosphate and diphosphate OH groups of (11Z)-3-oxooctadecenoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11Z)-3-oxooctadecenoyl-CoA.


The molecule <smiles>CC(=O)N(CCCN)O</smiles> is a member of the class of acetohydroxamic acids that is trimethylenediamine bearing N-hydroxy and N-acetyl substituents. It has a role as a metabolite. It derives from a trimethylenediamine.


The molecule <smiles>C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has a role as a fluorescent probe. It is an aminonaphthalene and a naphthalenesulfonic acid.


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man8GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).


The molecule <smiles>CC(CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@H]1[C@@H]3[C@H]2CCC3=C)C</smiles> is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and an enone.


The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])O)N=C(NC2=O)N</smiles> is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of guanosine 3'-monophosphate (GMP); mjor species at pH 7.3. It is a conjugate base of a guanosine 3'-monophosphate.


The molecule <smiles>CCC[N+](=O)[O-]</smiles> is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane.


The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)/C=C/C(=O)O)O)O</smiles> is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)acrylic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid.


The molecule <smiles>[NH3+][C@@H](CC([O-])=O)C(=O)NCC([O-])=O</smiles> <smiles>[NH3+][C@@H](CC([O-])=O)C(=O)NCC([O-])=O</smiles> is A peptide anion obtained by deprotonation of the terminal and side-chain carboxy groups and protonation of the terminal amino group of Asp-Gly; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>COC(=O)CCC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCCCO)OO</smiles> is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester, an omega-hydroxy fatty ester and a polyunsaturated fatty ester.


The molecule <smiles>C(C(NC(C)C)C)C1=CC=C(C=C1)[123I]</smiles> <smiles>C(C(NC(C)C)C)C1=CC=C(C=C1)[123I]</smiles> is Iofetamine hydrochloride I 123. It is also related to or classified as organic molecular entity .


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)OO2)OO</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a lipid hydroperoxide. It derives from a prostaglandin G2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroperoxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion.


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@H]1OCC(O)CO)[C@H](O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@H]1OCC(O)CO)[C@H](O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglycerol derivative that is 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranose in which the anomeric hydroxy group has been converted into its 2,3-dihydroxypropyl glycoside. It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative , glycosylglycerol derivative .


The molecule <smiles>C1C[C@@H](C(=O)C[C@H]1C(=O)[O-])O</smiles> is conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid.


The molecule <smiles>C(CO)C(C(=O)O)O</smiles> is a omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 2 and 4 respectively. It is an omega-hydroxy fatty acid and a hydroxybutyric acid.


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]([C@H](CO)OC2=C(C=C(C=C2)C(=O)O)OC)O)O</smiles> is an aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis. It is a triol, an aromatic ether, a member of benzoic acids and a member of guaiacols. It derives from a (+)-(7S,8S)-guaiacylglycerol and a vanillic acid.


The molecule <smiles>CCCCCC1C(O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid.


The molecule <smiles>CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC</smiles> is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-narcotic analgesic, an opioid analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a peripheral nervous system drug, an antipyretic and a drug metabolite. It is a member of pyrazoles and a secondary amino compound. It derives from an antipyrine.


The molecule <smiles>CCCCCC(C(/C=C/C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a trihydroxyicosatrienoate that is the conjugate base of 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,14,15-trihydroxy-(5Z,8Z,12E)-icosatrienoic acid.


The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]1(C)O)[O-])([C@@H](C)Cl)O</smiles> is a pyrrolizine alkaloid that is jaconine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organochlorine compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a jaconine.


The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O.OP(=O)(O)O.OP(=O)(O)O</smiles> is a phosphate salt obtained by combining oritavancin with two molar equivalents of phosphoric acid. Used for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms. It has a role as an antibacterial drug. It contains an oritavancin.


The molecule <smiles>C1=CC(=CC=C1CC(=O)O)[N+](=O)[O-]</smiles> is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group. It is a C-nitro compound and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate.


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4S,7R,8S)-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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O</smiles> is a decapeptide comprising 5-oxoprolyl, glutamyl, aspartyl, O-sulfotyrosyl, threonyl, glycyl, tryptopyl, methionyl, aspartyl and phenylalaninamide residues in sequence. Found in the skins of certain Australian amphibians, it is an analogue of the gastrointestinal peptide hormone cholecystokinin and stimulates gastric, biliary, and pancreatic secretion. It is used in cases of paralysis of the intestine (paralytic ileus) and as a diagnostic aid in pancreatic malfunction. It has a role as a diagnostic agent and a gastrointestinal drug.


The molecule <smiles>CC(=O)NC1=C(C=CC(=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by an acetamido group. It is a monohydroxybenzoic acid and a N-acetylarylamine. It derives from a 3-amino-4-hydroxybenzoic acid. It is a conjugate acid of a 3-acetamido-4-hydroxybenzoate.


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)O)C)CC(=O)O)(C)CCC(=O)O)/C)CCC(=O)O)(C)C)CCC(=O)O)(C)CC(=O)N.[Co]</smiles> is a cobalt corrinoid obtained via amidation of the carboxy group at position c of cob(II)yrinic acid. It derives from a cob(II)yrinic acid. It is a conjugate acid of a cob(II)yrinate c monoamide(5-).


The molecule <smiles>CC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4</smiles> <smiles>CC(=O)N1CC2(C1)[C@H]([C@H](N2CC3=CC=CC=C3F)CO)C4=CC=CC=C4</smiles> is 1-[(2S,3S)-1-[(2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1C[C@H]([NH2+]C1)C(=O)[O-]</smiles> is the zwitterion formed from 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 L-proline.


The molecule <smiles>C1(=NC(=O)NC1(C(=O)O)O)NC(=O)N</smiles> is a ureidocarboxylic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate.


The molecule <smiles>CCCCCCC(C/C=C\\CCCCCCCC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-12-hydroxyoctadec-9-enoic acid.


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)O)CO)CO)O)O)O)O)O</smiles> is a tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group.


The molecule <smiles>C1CN=C(Cc2ccccc2)N1</smiles> <smiles>C1CN=C(Cc2ccccc2)N1</smiles> is A member of the class of imidazoles that is 4,5-dihydro-1H-imidazole substituted by a benzyl group. It has the role of vasodilator agent . It has the role of antihypertensive agent . It has the role of alpha-adrenergic antagonist . It is also related to or classified as imidazoles .


The molecule <smiles>C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O</smiles> is an ecdysteroid that is ecdysone substituted by a hydroxy group at position 20. It has a role as a plant metabolite and an animal metabolite. It is a 20-hydroxy steroid, an ecdysteroid, a 14alpha-hydroxy steroid, a 3beta-sterol, a 2beta-hydroxy steroid, a 22-hydroxy steroid, a 25-hydroxy steroid and a phytoecdysteroid. It derives from an ecdysone.


The molecule <smiles>C/C=C\\1/C(=O)N[C@H](C(=O)O[C@H]\\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C</smiles> is a cyclodepsipeptide consisting of the cyclic disulfide of (2Z)-2-aminobut-2-enoyl, L-valyl, (3S,4E)-3-hydroxy-7-sulfanylhept-4-enoyl, D-valyl and D-cysteinyl residues coupled in sequence and cyclised head-to tail. It has a role as an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a cyclodepsipeptide, an organic disulfide and a heterocyclic antibiotic.


The molecule <smiles>Nc1ccc(cc1)C(F)(F)F</smiles> <smiles>Nc1ccc(cc1)C(F)(F)F</smiles> is A  substituted aniline that is a benzene ring substituted with an amino group at position 1 and a trifluoromethyl group at position 4. It has the role of metabolite . It is also related to or classified as substituted aniline , (trifluoromethyl)benzenes .


The molecule <smiles>CC(=O)NCCNC1=CC=CC2=C1C=CC=C2S(=O)(=O)O</smiles> is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 5-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.


The molecule <smiles>C/C(=C\\C(=O)C)/C=C/C1=CC(=CC(=O)O1)OC</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3-methyl-5-oxohexa-1,3-dien-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 2-pyranones and a methyl ketone.


The molecule <smiles>[O-]C(=O)C1=CN=C(C=C1)C([O-])=O</smiles> <smiles>[O-]C(=O)C1=CN=C(C=C1)C([O-])=O</smiles> is A pyridinedicarboxylate that is the  conjugate base of isocinchomeronate(1-). It is also related to or classified as pyridinedicarboxylate .


The molecule <smiles>CCCCCCCCCCCCCCCCC(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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA. It is a conjugate base of a 2-hydroxystearoyl-CoA.


The molecule <smiles>O=C1NC(=CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=C(C)C=C6)C(C5C=C4[C@H](OC)[C@H](C3C2)O)=O)C</smiles> <smiles>O=C1NC(=CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=C(C)C=C6)C(C5C=C4[C@H](OC)[C@H](C3C2)O)=O)C</smiles> is Ericamycin. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C[C@H]1C[C@@]23[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).


The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than sucrose. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rebaudioside A, a rebaudioside D and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.


The molecule <smiles>COC1=CC(=C(C=C1CC[NH2+]CC2=CC=CC=C2O)OC)C#N</smiles> is an ammonium ion derivative resulting from the protonation of the amino group of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile. It is a conjugate acid of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile.


The molecule <smiles>C[C@@]12CC[C@H]([C@H]1CC=C(CC2)CO)C(C)(C)O</smiles> is a sesquiterpenoid isolated from Schisandra wilsoniana and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a sesquiterpenoid, a diol, a primary alcohol and a tertiary alcohol.


The molecule <smiles>C1C[C@H](N(C1)C(=O)CN)C(=O)N2CCC([C@H]2C(=O)O)O</smiles> is a tripeptide composed of glycine, L-proline and 3-hydroxy-L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a L-proline and a 3-hydroxy-L-proline.


The molecule <smiles>CCCOCCC(=O)C</smiles> is a ketone that is 4-hydroxy-2-butanone in which the hydroxy hydrogen has been replaced by a propyl group. It is a ketone and an ether.


The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CN=CN=C3)CO)C4=CC=CC=C4</smiles> <smiles>CC(C)NC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CN=CN=C3)CO)C4=CC=CC=C4</smiles> is (2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propan-2-yl-1-(5-pyrimidinylmethyl)-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/C=C/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</smiles> is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA.


The molecule <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCNC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)OC[C@@H]1C)C)OC)C</smiles> is (5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC[C@H]([C@@H](C1)N)N.C(=O)(C(=O)O)O.[Pt+2]</smiles> is a platinum coordination entity that is a commonly used chemothrepeutic drug for treatment of colorectal cancer. It has a role as an antineoplastic agent and a mutagen.


The molecule <smiles>C[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C</smiles> is a pyridinium cation with a methyl substituent at the 1-position and a 4-(dimethylamino)styryl substituent at the 2-position. It has a role as a fluorochrome. It is a tertiary amine and a pyridinium ion.


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


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]2OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by an alpha-L-rhamnosyl-(1->2)-beta-D-glucosyl moiety. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a disaccharide derivative. It derives from an isoscoparin.


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C</smiles> is a diterpene alkaloid, a tertiary alcohol, a tertiary amino compound, an acetate ester, a cyclic acetal and an organic polycyclic compound. It derives from a hydride of an aconitane.


The molecule <smiles>C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O</smiles> is a derivative of p-salicylic acid with chloro- substituents at C-3 and C-5 of the benzene ring. It is a monohydroxybenzoic acid and a dichlorobenzene. It derives from a benzoic acid and a 4-hydroxybenzoic acid. It is a conjugate acid of a 3,5-dichloro-4-hydroxybenzoate.


The molecule <smiles>CC1=C(C(=C(C(=C1C=O)O)C)O)C</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which all three phenyl hydrogens have been replaced by methyl groups. It is a dihydroxybenzaldehyde and a polyketide.


The molecule <smiles>CC(C1CC1)NC(=O)C2=C(C(=CC(=C2)Cl)Br)NC(=O)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br</smiles> is a carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3-bromo-5-chloro-N-(1-cyclopropylethyl)benzamide. It is a member of cyclopropanes, a member of pyrazoles, an organobromine compound, a chloropyridine, a secondary carboxamide, a member of monochlorobenzenes and a member of bromobenzenes.


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@H]2O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O</smiles> is a mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a mannotriose and an alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-D-Manp.


The molecule <smiles>CNC(=O)C[C@H](N)C(O)=O</smiles> <smiles>CNC(=O)C[C@H](N)C(O)=O</smiles> is an N-methyl-L-asparagine with a single methyl substituent attached to the amide nitrogen. It is also related to or classified as N-methyl-L-asparagine .


The molecule <smiles>CCC/C=C/C=C/C(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (4E,6E)-3-hydroxydeca-4,6-dienoic acid. It has a role as a metabolite. It is a conjugate base of a (4E,6E)-3-hydroxydeca-4,6-dienoic acid.


The molecule <smiles>CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3</smiles> <smiles>CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)CNS(=O)(=O)C3=CC4=CC=CC=C4C=C3</smiles> is 2-(2-naphthalenylsulfonylamino)acetic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester. It is also related to or classified as naphthalenes , sulfonic acid derivative .


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa mandarinia and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.


The molecule <smiles>C1CCN[C@@H](C1)C(=O)[O-]</smiles> is a pipecolate that is the conjugate acid of L--pipecolic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a L-pipecolic acid. It is an enantiomer of a D-pipecolate.


The molecule <smiles>C([C@@H](C(=O)[O-])NC(=O)N)S</smiles> is an N-acyl-L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3. It is a conjugate base of a N-carbamoyl-L-cysteine.


The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8R)-7-(4-bromophenyl)-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>COC1=CC(=C(C=C1)[C@@H]2C[O+]=C3C=C(C=CC3=C2)O)O</smiles> is an organic cation obtained by abstraction of a hydride from position 4 of 7,2'-dihydroxy-4'-methoxyisoflavan. A reactive intermediate in the biosynthesis of medicarpin.


The molecule <smiles>COC1=CC2=CC3=C(C(=C2C(=C1)O)O)C(=O)OC(=C3)CC(=O)OC</smiles> is this is compound 8 in pmid:31045362 It is a member of phenols, a naphtho-gamma-pyrone, a cyclic hemiketal and a heptaketide.


The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C</smiles> <smiles>CC1=CC(=NO1)C(=O)NC2=CC3=C(C=C2)OC[C@H]4[C@@H](CC[C@H](O4)CC(=O)NC5CCCC5)N(C3=O)C</smiles> is N-[(2S,4aR,12aR)-2-[2-(cyclopentylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>C(CC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)[O-])O)CCO</smiles> is an icosanoid anion that is the conjugate base of 8,20-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a dihydroxyicosatetraenoate. It derives from an 8-HETE(1-). It is a conjugate base of an 8,20-DiHETE.


The molecule <smiles>C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C</smiles> is a lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and a member of oxolanes.


The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)CN[C@@H]3[C@H]([C@H]([C@H]4[C@@H]3O4)O)O</smiles> is an epoxide obtained by formal epoxidation of the double bond in the cyclohexene moiety of queuine. It is an epoxide and a pyrrolopyrimidine. It derives from a queuine. It is a conjugate base of an epoxyqueuine(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]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)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)O)O</smiles> is a linear amino tetrasaccharide consisting of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-alpha-D-galactosamine residues linked conesecutively (1->3), (1->4) and (1->3). It is an amino sugar and an amino tetrasaccharide.


The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)NCC([O-])=O</smiles> <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)NCC([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino group and the amino terminus of Lys-Gly; major species at pH 7.3. It is a conjugate acid of Lys-Gly . It is also related to or classified as peptide cation .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)O</smiles> is a D-fructofuranose 1-phosphate(2-) obtained by deprotonation of the phosphate OH groups of beta-D-fructofuranose 1-phosphate; major species at pH 7.3. It is a conjugate base of a beta-D-fructofuranose 1-phosphate.


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=CN=CN=C32)CO)O</smiles> is a purine 2'-deoxyribonucleoside in which a 2-deoxy-beta-D-ribofuranosyl residue is attached at position 9 of 9H-purine via a glycosidic linkage. It is a purine 2'-deoxyribonucleoside and a purines 2'-deoxy-D-ribonucleoside.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. It is a fatty acid ester, a monocarboxylic acid and a 12-hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(octadecanoyloxy)octadecanoate.


The molecule <smiles>COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)O</smiles> is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 4' and hydroxy groups at positions 7 and 2' respectively. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan.


The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid taurine conjugate derived from ursoodeoxycholic acid. It has a role as a human metabolite, an anti-inflammatory agent, a neuroprotective agent, an apoptosis inhibitor, a cardioprotective agent and a bone density conservation agent. It derives from an ursodeoxycholic acid. It is a conjugate acid of a tauroursodeoxycholate.


The molecule <smiles>CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is 30-norlupan-28-oic acid substituted by a 3beta-hydroxy and an oxo group at position 20. It is isolated from the leaves of Syzygium claviflorum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a hydroxy monocarboxylic acid, a methyl ketone and a pentacyclic triterpenoid.


The molecule <smiles>Nc1nccs1</smiles> <smiles>Nc1nccs1</smiles> is A  primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. It is also related to or classified as 1,3-thiazoles , primary amino compound .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)O)/C)/C)C</smiles> is a class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a dicarboxylic acid monoester, a tertiary alcohol and a secondary alcohol. It derives from a 22-deacetylyanuthone A and a 3-hydroxy-3-methylglutaric acid.


The molecule <smiles>CC1CCOC(C1)C=C(C)C</smiles> is a member of the class of oxanes that is tetrahydro-2H-pyran which is substituted at positions 2 and 4 by an isoprop-1-enyl group and a methyl group, respectively. Organic compound of the pyran class and the monoterpene class and a fragrance found in roses and rose oil. All four possible stereoisomers are known; the 2S,4R and 2S,4S diastereoisomers [also known as the (-)-cis- and (-)-trans-isomers, respectively] are the main constituents in several essential oils and are used as a food flavouring and in perfumes and cosmetics. It has a role as a plant metabolite. It is a monoterpenoid, a member of oxanes and an olefinic compound.


The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-14302. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C=C\\C(=O)[O-]</smiles> is a but-2-enoate having a cis- double bond at C-2. It is a but-2-enoate, an unsaturated fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of an isocrotonic acid.


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-4-acetamido-4,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose(2-).


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)CC3=CC=CC=C3C(=O)O)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)CC3=CC=CC=C3C(=O)O)C</smiles> is 2-[[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-5-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(C(=CC(=CC1=O)O)O)C</smiles> is an enone that is cyclohexa-2,5-dien-1-one substituted by hydroxy groups at positions 3 and 5 and geminal methyl groups at position 4. It has a role as a metabolite. It is an enol and an enone. It derives from a phloroglucinol.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl</smiles> is an organosilicon compound that is docosylsilane in which the hydrogens attached to the Si atom have been replaced by chloro groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an organosilicon compound and a chlorine molecular entity.


The molecule <smiles>COC(=O)C1=CCCNC1</smiles> is the methyl ester of guvacine. It has a role as a muscarinic agonist and a plant metabolite. It is a beta-amino acid ester, a methyl ester, an enoate ester, a tetrahydropyridine, a secondary amino compound, an alpha,beta-unsaturated carboxylic ester and a pyridine alkaloid. It derives from a guvacine.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)NC(=O)C)O</smiles> is an aminotetrasaccharide consisting of three molecules of 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-2-deoxy-beta-D-glucopyranose moiety. It is an amino tetrasaccharide and a member of acetamides.


The molecule <smiles>COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl</smiles> <smiles>COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=C(C3=CC=CC=C3S2)Cl</smiles> is 2-[1-[[[(3-chloro-1-benzothiophen-2-yl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid methyl ester. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C(CO)C(C(=O)[O-])N</smiles> is an alpha-amino-acid anion resulting from the removal of a proton from the carboxy group of homoserine. It is a conjugate base of a homoserine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCOS(=O)(=O)O</smiles> is a sulfuric ester of (3Z,6Z)-dodeca-3,6-dien-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is a sulfuric ester and an organic sulfate. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dien-1-yl sulfate.


The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C=CC(=C4)O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2,5-dihydroxybenzoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2,5-dihydroxybenzoyl-CoA.


The molecule <smiles>FC=1C(=C2C(C3=C(C(OC(C(OC4=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C(C(=C4[H])C([H])([H])[H])[H])[H])([H])[H])([H])[H])=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C3[H])[H])[H])=C5C(OC2=C(C1OC(OC(=O)C([H])([H])[H])([H])[H])[H])=C(C(=O)C(F)=C5[H])[H])[H]</smiles> <smiles>FC=1C(=C2C(C3=C(C(OC(C(OC4=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C(C(=C4[H])C([H])([H])[H])[H])[H])([H])[H])([H])[H])=C(N(C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(C(OC(OC(=O)C([H])([H])[H])([H])[H])=O)([H])[H])C(=C3[H])[H])[H])=C5C(OC2=C(C1OC(OC(=O)C([H])([H])[H])([H])[H])[H])=C(C(=O)C(F)=C5[H])[H])[H]</smiles> is fluo-4 AM is a cell-permeable calcium indicator that is metabolized by intracellular esterase, leading to a bright green fluorescent signal upon calcium binding. It is also related to or classified as organic molecular entity .


The molecule <smiles>COC1=C(C=C(C=C1)CO)OC</smiles> is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene.


The molecule <smiles>CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)[O-])O)O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of resolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin D2.


The molecule <smiles>CSCCC(=O)C(=O)COP(=O)(O)O</smiles> is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate.


The molecule <smiles>C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is a 3-oxo steroid that is (22E)-24nor-cholesta-1,4,22-triene substituted by an oxo group at position 3. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.


The molecule <smiles>[C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C([C@@H](CC4)O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC</smiles> <smiles>[C@@]12([C@@]3([C@]([C@]4([C@](CC3)(C([C@@H](CC4)O)(C)C)[H])C)(C[C@](C1=C)(C(=O)[C@H](C2=O)C)C)[H])C)C(=O)OC</smiles> is protoaustinoid A. It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  .     It is also related to or classified as carboxylic ester  . It is also related to or classified as cyclic terpene ketone , terpene lactone , organic heterotetracyclic compound , meroterpenoid .


The molecule <smiles>C[C@@H](C(=O)OCN1C(=O)C2=CC=CC=C2N=N1)N3C(=O)C4CCCCC4C3=O</smiles> <smiles>C[C@@H](C(=O)OCN1C(=O)C2=CC=CC=C2N=N1)N3C(=O)C4CCCCC4C3=O</smiles> is (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester. It is also related to or classified as alpha-amino acid ester  .


The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C</smiles> is any member of the class of menaquinones that is 2-methyl-1,4-naphthoquinone with an unsaturated isoprenoid chain at the 3-position. It has a role as an Escherichia coli metabolite.


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of 1,3-thiazoles, an amino acid amide and a L-alanine derivative.


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C\\[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.


The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)O</smiles> is a 9-HOTrE consisting of (10E,12Z,15Z)-octadecatrienoic acid in which the 9-hydroxy group has S-configuration. It has a role as a plant metabolite.


The molecule <smiles>O.O.O.O.O.[O-][Se](=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the pentahydrate form of disodium selenite. It has a role as a nutraceutical. It contains a disodium selenite.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a C79 alpha-mycolate having a saturated C26 alpha-branch and a C53 meromycolic chain with a distal cis-double bond and a proximal cis-cyclopropyl function. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolate, a hydroxy fatty acid anion, a monounsaturated fatty acid anion and a very long-chain fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-14-{2-[(15Z)-hexatriacont-15-en-1-yl]cyclopropyl}-1-hydroxytetradecyl]hexacosanoic acid.


The molecule <smiles>C1(=NC(=NC2=CC=CC=C21)C3=CC=CC=C3)NC=4C=CC=C(NC(C)=O)C4</smiles> <smiles>C1(=NC(=NC2=CC=CC=C21)C3=CC=CC=C3)NC=4C=CC=C(NC(C)=O)C4</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and (3-acetamidophenyl)nitrilo groups, respectively. It is also related to or classified as acetamide  . It is also related to or classified as quinazolines , substituted aniline , secondary amino compound , aromatic amine .


The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1C(=O)NC3=CC=C(C=C3)F)CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (6R,7S,8S)-N-(4-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC2=C(C=CC(=C2N=C1)NC(=O)C3=CC=C(O3)CN4C=C(C=N4)Cl)Br</smiles> <smiles>C1=CC2=C(C=CC(=C2N=C1)NC(=O)C3=CC=C(O3)CN4C=C(C=N4)Cl)Br</smiles> is N-(5-bromo-8-quinolinyl)-5-[(4-chloro-1-pyrazolyl)methyl]-2-furancarboxamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as quinolines .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. It has a role as a plant metabolite. It is a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative, a polyphenol and a kaempferol O-glucoside.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-chloro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=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#30. It derives from an oscr#30. It is a conjugate acid of an oscr#30-CoA(4-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)OC(O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide comprising a tetrasaccharide backbone consisting of N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked in sequence (1->3), (1->4) and (1->3), with alpha-L-fucose residues linked to the beta-galactose and N-acetylglucosamine via (1->2) and (1->3) linkages respectively. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino hexasaccharide .


The molecule <smiles>CC(=O)C[NH3+]</smiles> is an ammonium ion that is the conjugate acid of aminoacetone, arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an aminoacetone.