The molecule <smiles>C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O</smiles> is A nucleotide-sugar oxoanion that is the trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is also related to or classified as nucleotide-sugar oxoanion , peptide anion .


The molecule <smiles>CC1=C(C=C(C=C1)[N+](=O)[O-])N</smiles> is a C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine. It derives from an o-toluidine.


The molecule <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> <smiles>[C@@]1(O[C@]([C@H](NC(=O)C)[C@H](C1)O)([C@@H]([C@H](O)CO)O)[H])(C(O)=O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H]([C@H]3O)O)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O</smiles> is A sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is icosanoyl. A constituent of natural ganglioside GM2. It is also related to or classified as sialotriaosylceramide .


The molecule <smiles>C(CNC(=S)[S-])NC(=S)[S-].[Na+].[Na+]</smiles> is a dithiocarbamate salt that is the disodium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an organic sodium salt. It contains an ethylenebis(dithiocarbamate).


The molecule <smiles>[NH3+]C(Cc1ccccc1)C(O)=O</smiles> <smiles>[NH3+]C(Cc1ccccc1)C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of phenylalanine, arising from protonation of the amino group. It is a conjugate acid of phenylalanine . It is also related to or classified as alpha-amino-acid cation .


The molecule <smiles>OC(=O)CCCNC(=O)CN</smiles> <smiles>OC(=O)CCCNC(=O)CN</smiles> is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is also related to or classified as N-acyl-gamma-aminobutyric acid  . It is also related to or classified as glycine derivative .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO</smiles> is an indole alkaloid that is (16alpha)-curan substituted by a hydroxy group at position 17. It has a role as an antiplasmodial drug and a metabolite. It is an indole alkaloid, a primary alcohol and an organic heteropentacyclic compound.


The molecule <smiles>Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12</smiles> <smiles>Nc1ncnc2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c12</smiles> is A purine ribonucleoside 5'-monophosphate compound having 6-aminopurine as the nucleobase. It is also related to or classified as purine ribonucleoside 5'-monophosphate .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC(C)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC(C)C)N=N2)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC[C@H]1O[C@@H](OCC=2C=CC=CC2)[C@@H]([C@H]([C@@H]1O)O)O</smiles> <smiles>OC[C@H]1O[C@@H](OCC=2C=CC=CC2)[C@@H]([C@H]([C@@H]1O)O)O</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the hydroxy group at position 1R is substituted by a benzyloxy group. It has the role of plant metabolite .  It is also related to or classified as beta-D-glucoside  . It is also related to or classified as benzenes .


The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=C(C=C3)F)C)OC)C</smiles> is N-[(5R,6R,9S)-8-[(4-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O(CCCCCC)C1=CC=C(C(=O)N[C@@H](C(C)C)C(O)=O)C=C1</smiles> <smiles>O(CCCCCC)C1=CC=C(C(=O)N[C@@H](C(C)C)C(O)=O)C=C1</smiles> is QMH. Its functional parent is N-benzoylglycine . It is also related to or classified as N-acylglycine  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4</smiles> is Resveratrol 4'-(6-galloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O</smiles> is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trilinoleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trilinoleoyl 2-monolysocardiolipin.


The molecule <smiles>ClC1=CC=C(C(=O)NC2=NC=CN=C2)C=C1</smiles> <smiles>ClC1=CC=C(C(=O)NC2=NC=CN=C2)C=C1</smiles> is N1-pyrazin-2-yl-4-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@H]1[C@H](O)[C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is lactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is alpha-D-Glcp-(1->2)-D-Glcp . Its functional parent is lactose . It is also related to or classified as trisaccharide .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C2=CC=CC=C2)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)C2=CC=CC=C2)CO</smiles> is benzoyl-beta-D-glucoside. Its functional parent is benzoic acid . It is also related to or classified as beta-D-glucoside  .


The molecule <smiles>C/C(=C\\CC/C(=C/CO)/C)/CC/C=C(\\C)/CO</smiles> is a farnesane sesquiterpenoid obtained by hydroxylation of one of the terminal methyl groups of farnesol. It has a role as a mammalian metabolite. It is a farnesane sesquiterpenoid, a glycol and a polyprenol. It derives from a (2-trans,6-trans)-farnesol.


The molecule <smiles>CCOC(=O)C(C)C(=O)C(=O)OCC</smiles> <smiles>CCOC(=O)C(C)C(=O)C(=O)OCC</smiles> is diethyl 2-methyl-3-oxosuccinate. It is also related to or classified as ethyl ester  . It is also related to or classified as diester  . It is also related to or classified as alpha-ketoester  . It is also related to or classified as beta-ketoester .


The molecule <smiles>CCCCC[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,11Z)-icosa-5,9,14-trienoic acid having additional (13R)-hydroxy- and (14S,15S)-epoxy groups. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a (13R)-hydroxy-(14S,15S)-epoxyicosa-(5Z,8Z,11Z)-trienoate.


The molecule <smiles>C(C/C=C\CCCCCCCCCCC)CCC(=O)O</smiles> <smiles>C(C/C=C\CCCCCCCCCCC)CCC(=O)O</smiles> is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has the role of plant metabolite . It is a conjugate acid of petroselinate . It is also related to or classified as octadec-6-enoic acid  .


The molecule <smiles>C1CC2C(C(=C(C1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> <smiles>C1CC2C(C(=C(C1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> is A carbobicyclic compound that is 4-hydroxybicyclo[3.2.1]oct-3-en-2-one in which position 3 is substituted by a 2-chloro-4-(methylsulfonyl)benzoyl group. It is also related to or classified as enol  . It is also related to or classified as sulfone  . It is also related to or classified as carbobicyclic compound , aromatic ketone , monochlorobenzenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane comprising of 29 carbon atoms. It has the role of volatile oil component . It has the role of plant metabolite . It is also related to or classified as long-chain alkane  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(OC)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(=C(O)C=C(OC)C2)C(=O)/C=C/C3=CC=C(O)C=C3)CO</smiles> is Chalconosakuranetin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CCC(/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 T1, 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 T1.


The molecule <smiles>S1N=NC=2C=CC=C(C12)C(O)=O</smiles> <smiles>S1N=NC=2C=CC=C(C12)C(O)=O</smiles> is A benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has the role of fungicide . It has the role of plant activator . It has the role of antifungal agrochemical . It is also related to or classified as aromatic carboxylic acid , benzothiadiazole .


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)[O-]</smiles> is an L-tyrosine derivative obtained by trimethylation of the amino function of L-tyrosine. It is a tyrosine betaine and a L-tyrosine derivative. It is an enantiomer of a D-tyrosine betaine.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=CC=C3)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(CCC(OC(/C(=C/C)/C)=O)C(/C=C/C(C(O)C)O)O1)=O</smiles> <smiles>C1(CCC(OC(/C(=C/C)/C)=O)C(/C=C/C(C(O)C)O)O1)=O</smiles> is 2-[(1E)-3,4-dihydroxypent-1-en-1-yl]-6-oxooxan-3-yl (2E)-2-methylbut-2-enoate. Its functional parent is 5-valerolactone . It is also related to or classified as delta-lactone  .


The molecule <smiles>O([C@@H]1C(O)[C@@H](OC[C@H]1O)OC2=C(C(O)=C3C(OC(CC3=O)C4=CC=CC=C4)=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O([C@@H]1C(O)[C@@H](OC[C@H]1O)OC2=C(C(O)=C3C(OC(CC3=O)C4=CC=CC=C4)=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,7-Dihydroxy-6-C-methylflavanone 7-xylosyl-(1->3)-xyloside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CO/N=C/1\\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F.CS(=O)(=O)O</smiles> is the mesylate salt of gemifloxacin. It has a role as an antimicrobial agent and a topoisomerase IV inhibitor. It contains a gemifloxacin.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1(C2=C(C(=CC(=C2)C(O)=O)O)O)=C(C(=CC(=C1)C(=O)O)OC)O</smiles> <smiles>C1(C2=C(C(=CC(=C2)C(O)=O)O)O)=C(C(=CC(=C1)C(=O)O)OC)O</smiles> is A dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a conjugate acid of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate .  It is also related to or classified as hydroxybiphenyls  . It is also related to or classified as catechols  . It is also related to or classified as carboxybiphenyl , aromatic ether , dicarboxylic acid .


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl(propyl)amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=O)NCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 4-acetamidobutanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C(C[C@@H](C(=O)O)N)CC(=O)O</smiles> is the L-enantiomer of 2-aminoadipic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a L-2-aminoadipate(1-) and a L-2-aminoadipate(2-). It is an enantiomer of a D-2-aminoadipic acid.


The molecule <smiles>[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C(C(=O)CCC3=CC=CC=C3)=C(O)C=C(O)C2)CO</smiles> is 2',4',6'-Trihydroxydihydrochalcone 2'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)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](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-galactopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as glycosylgalactose .


The molecule <smiles>C1(C2=C(C(=CC(=C2)C([O-])=O)O)O)=C(C(=CC(=C1)C(=O)[O-])OC)O</smiles> <smiles>C1(C2=C(C(=CC(=C2)C([O-])=O)O)O)=C(C(=CC(=C1)C(=O)[O-])OC)O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of both ot the carboxy groups of 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylic acid. The major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as aromatic carboxylate  .


The molecule <smiles>C(/C=C/C(=O)[O-])C(=O)[O-]</smiles> is a pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has a role as a human metabolite. It is a conjugate base of a glutaconate(1-).


The molecule <smiles>C1=CC=C(C=C1)C=C(C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion and a phenylpyruvate. It derives from a propionate. It is a conjugate base of an enol-phenylpyruvic acid.


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3CCCCC(=O)CCC4=CC(OC(=C2OC)C=C3)=C(O)C=C4)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3CCCCC(=O)CCC4=CC(OC(=C2OC)C=C3)=C(O)C=C4)CO</smiles> is Myricatomentoside I. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .


The molecule <smiles>COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C(O)=O)C(O)=O</smiles> <smiles>COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C(O)=O)C(O)=O</smiles> is 5,5'-Dehydrodivanillate. It is a conjugate acid of 5,5'-dehydrodivanillate(2-) . It is also related to or classified as carboxybiphenyl , biphenyls .


The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> <smiles>O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A  proanthocyanidin isolated from Cinnamomum cassia. It has the role of plant metabolite . It is also related to or classified as proanthocyanidin , hydroxyflavan .


The molecule <smiles>O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3</smiles> <smiles>O(C1C(OC(=O)C)C(OC(=O)C)C=C(C1OC(=O)C)COC(=O)C2=CC=CC=C2)C(=O)C3=CC=CC=C3</smiles> is Piperenol A triacetate. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> <smiles>C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(=Cc5c(CC([O-])=O)c(CCC([O-])=O)c6C=C7C(CCC([O-])=O)=C(CC([O-])=O)C8=[N+]7[Fe--]4(N2C1=C8)n56)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as heme  . It is also related to or classified as cyclic tetrapyrrole anion .


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphate in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-[(1Z)-octadecenyl]-2-oleoyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C1(C2=C(C(=CC(=C2)C([O-])=O)OC)O)=C(C(=CC(=C1)C(=O)[O-])OC)O</smiles> <smiles>C1(C2=C(C(=CC(=C2)C([O-])=O)OC)O)=C(C(=CC(=C1)C(=O)[O-])OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as aromatic carboxylate  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@H](C)CO</smiles> is (8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)[O-])[NH3+])C(=O)[O-])CO</smiles> is a cephalosporin carboxylic acid anion that is the conjugate base of deacetylcephalosporin C, arising from deprotonation of both carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a deacetylcephalosporin C.


The molecule <smiles>C1(=C(C=CC(=C1)C)C)C=2C(NC3(C2O)CCC(CC3)OC)=O</smiles> <smiles>C1(=C(C=CC(=C1)C)C)C=2C(NC3(C2O)CCC(CC3)OC)=O</smiles> is an azaspiro compound that is spirotetramat in which the carbonate ester group has been hydrolysed to the corresponding hydroxy group. It is the active insecticide of the proinsecticicde spirotetramat. It has the role of insecticide . It has the role of agrochemical . It has the role of EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor .   It is also related to or classified as ether  . It is also related to or classified as enol  . It is also related to or classified as tetramic acids , benzenes , azaspiro compound , organic hydroxy compound .


The molecule <smiles>CCOC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> <smiles>CCOC(=O)N(C)C[C@H]1[C@@H](CN(C(=O)CCCN2C=C(CO1)N=N2)[C@@H](C)CO)C</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid ethyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)CC=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C</smiles> <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)CC=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C</smiles> is Dukunolide A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O</smiles> is a branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide, an oligosaccharide derivative and an amino octasaccharide.


The molecule <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[H]C(=C([H])c1cc(c2ccc(cc2[o+]1)N(CC)CCCS([O-])(=O)=O)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of 4-tert-butyl-2-{-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)-1,3-dihydro-2H-indol-2-ylidene]prop-1-en-1-yl}-7-[ethyl(3-sulfopropyl)amino]chromenium. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O</smiles> <smiles>S(OC1C(O)(O)C23N(C1)C(=NC(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O</smiles> is Protogonyautoxin I. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl</smiles> <smiles>O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl</smiles> is 3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol. Its functional parent is cis-cyclohexa-3,5-diene-1,2-diol . It is also related to or classified as organochlorine compound  .


The molecule <smiles>O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> <smiles>O[C@H]1[C@H](O)[C@](O)(COP(O)(O)=O)O[C@@H]1COP(O)(O)=O</smiles> is A D-fructofuranose 1,6-bisphosphate with an alpha-configuration at the anomeric position. Its functional parent is alpha-D-fructofuranose . It is a conjugate acid of alpha-D-fructofuranose 1,6-bisphosphate(4-) . It is also related to or classified as D-fructofuranose 1,6-bisphosphate  .


The molecule <smiles>C1=C(C(=CC(=C1O)O)O)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 2,4,5-trihydroxyphenylacetic acid, obtained by deprotonation of the carboxy group; major microspecies at pH 7.3. It derives from a phenylacetate. It is a conjugate base of a 2,4,5-trihydroxyphenylacetic acid.


The molecule <smiles>[H][Sn]([H])(CCCC)CC(O)CC</smiles> <smiles>[H][Sn]([H])(CCCC)CC(O)CC</smiles> is A 1-stannylbutan-2-ol carrying a butyl substituent on the tin atom. It is also related to or classified as 1-stannylbutan-2-ols .


The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[O-]</smiles> <smiles>[NH3+]CCCC[C@H](NC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)[O-]</smiles> is N-oleoyl-L-lysine zwitterion. Its functional parent is oleate . It is also related to or classified as N-(fatty acyl)-L-lysine zwitterion  .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C(=C4)O)=CC(O[C@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)=CC3O)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C(=C4)O)=CC(O[C@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)=CC3O)CO</smiles> is quercetin 3-O-beta-D-glucopyranosyl-7-O-alpha-L-rhamnopyranoside.  It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as trihydroxyflavone , quercetin O-glucoside .


The molecule <smiles>O1[C@]2(O)[C@@]3([C@@]([C@H]([C@](C2=O)(C=C3[C@]4(OC=5C(C(=O)C4)=C(O)C=C(O)C5)[H])[H])C6=CC(OC)=C(O)C=C6)(C1)[H])[H]</smiles> <smiles>O1[C@]2(O)[C@@]3([C@@]([C@H]([C@](C2=O)(C=C3[C@]4(OC=5C(C(=O)C4)=C(O)C=C(O)C5)[H])[H])C6=CC(OC)=C(O)C=C6)(C1)[H])[H]</smiles> is Silymonin.  It is also related to or classified as alkylbenzene  . It is also related to or classified as ring assembly .


The molecule <smiles>CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC[C@]3(C)CO)O)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.


The molecule <smiles>C=1(C(=NC=2N(C1)N=C(C2)O)C)C(OCC)=O</smiles> <smiles>C=1(C(=NC=2N(C1)N=C(C2)O)C)C(OCC)=O</smiles> is A member of the class of pyrazolopyrimidines that is pyrazophos in which the the thiophosphate group has been hydrolysed to the corresponding hydroxy group. The active fungicide of the profungicide pyrazophos. It has the role of fungicide . It has the role of insecticide . It has the role of phospholipid biosynthesis inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as ethyl ester  . It is also related to or classified as organic hydroxy compound , pyrazolopyrimidine .


The molecule <smiles>O1C(=NC(=C(N(C)C)C)C1=O)C2=CC=CC=C2</smiles> <smiles>O1C(=NC(=C(N(C)C)C)C1=O)C2=CC=CC=C2</smiles> is 4-[1-(dimethylamino)ethylidene]-2-phenyl-1,3-oxazol-5(4H)-one. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)[O-]</smiles> is the anion resulting from the removal of a proton from the carboxylic acid group of 5-dehydro-4-deoxy-D-glucuronic acid. It is a conjugate base of a 5-dehydro-4-deoxy-D-glucuronic acid.


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO</smiles> is zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1CC(C/C=C(/CC(=O)C=C(C)C)\C)C(C1=O)=C</smiles> <smiles>O1CC(C/C=C(/CC(=O)C=C(C)C)\C)C(C1=O)=C</smiles> is anthecotulide. Its functional parent is alpha-methylene gamma-butyrolactone . It is also related to or classified as butan-4-olide .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/20:0). It has a role as a mouse metabolite. It derives from an icosanoic acid.


The molecule <smiles>[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O)=N[C@]1([H])C(=O)NC[C@H]2O</smiles> <smiles>[H][C@]12NC(N[C@@H]3O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]3NC(=O)C[C@H](CCCNC(=O)C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)NC(C)=O)=N[C@]1([H])C(=O)NC[C@H]2O</smiles> is Nbeta-acetylstreptothricin D. It has the role of metabolite . It is also related to or classified as amino sugar .


The molecule <smiles>Nc1ccccc1S(O)(=O)=O</smiles> <smiles>Nc1ccccc1S(O)(=O)=O</smiles> is an aminobenzenesulfonic acid carrying an amino group at position 2. It is a conjugate acid of 2-aminobenzenesulfonate . It is also related to or classified as aminobenzenesulfonic acid .


The molecule <smiles>CCN(CC)C(=S)SSC(=S)N(CC)CC</smiles> is an organic disulfide that results from the formal oxidative dimerisation of N,N-diethyldithiocarbamic acid. A multi-enzyme inhibitor that is used in alcohol aversion therapy and also exhibits anticancer properties. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor, an angiogenesis inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.1.1.1 (carboxylesterase) inhibitor, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a fungicide, an apoptosis inducer, a NF-kappaB inhibitor and an antineoplastic agent.


The molecule <smiles>O1[C@@]2(C([C@@]3([C@]4(C(C2)=C([C@@]5([C@H](OC(=O)C)C4)C(OC(=O)C=C5)(C)C)C)C)[C@](O)([C@@H](OC3=O)C)C1=O)=C)C</smiles> <smiles>O1[C@@]2(C([C@@]3([C@]4(C(C2)=C([C@@]5([C@H](OC(=O)C)C4)C(OC(=O)C=C5)(C)C)C)C)[C@](O)([C@@H](OC3=O)C)C1=O)=C)C</smiles> is Isoaustin. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=O)N(O)CCCP(O)(O)=O</smiles> <smiles>CC(=O)N(O)CCCP(O)(O)=O</smiles> is FR 900098. It is a conjugate acid of FR-900098(1-) . It is also related to or classified as phosphonoacetic acid  .


The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+]</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCCNC(=O)C[C@@H]([NH3+])CCC[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a conjugate acid of streptothricin D . It is also related to or classified as primary aliphatic ammonium ion  . It is also related to or classified as guanidinium ion  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OP([O-])(=O)CC(=O)C([O-])=O</smiles> <smiles>OP([O-])(=O)CC(=O)C([O-])=O</smiles> is A monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. Its functional parent is pyruvate . Its functional parent is phosphonate(1-) . It is a conjugate acid of 3-phosphonatopyruvate(3-) . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)N2C(=NC=N2)CC3=CC=C(C=C3)O</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is a member of triazoles, a member of benzoic acids and a member of phenols.


The molecule <smiles>O([C@@H]1[C@H](OC(O)[C@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> <smiles>O([C@@H]1[C@H](OC(O)[C@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 4 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is maltose . Its functional parent is isomaltose . It is also related to or classified as glucotriose .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCCNC(=O)C[C@H](CCCNC(C[C@@H]([NH3+])CCC[NH3+])=O)[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCCNC(=O)C[C@H](CCCNC(C[C@@H]([NH3+])CCC[NH3+])=O)[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]</smiles> is the N(beta)-acetyl derivative of streptothricin D(5+); major microspecies at pH 7.3. Its functional parent is streptothricin D(5+) . It is a conjugate acid of Nbeta-acetylstreptothricin D . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as acetamides .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C</smiles> is A bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. Its functional parent is glycodeoxycholic acid . It is also related to or classified as steroid sulfate , bile acid glycine conjugate , 12alpha-hydroxy steroid .


The molecule <smiles>NC(CC(=O)c1ccccc1N)C([O-])=O</smiles> <smiles>NC(CC(=O)c1ccccc1N)C([O-])=O</smiles> is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5C[C@H](O[C@H]5O4)OC)O</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a cyclic acetal and a spiro-epoxide.


The molecule <smiles>O1C2=C(C(C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C(C)C)C(O)=C5C(N(C6=C(C5=O)C=CC(O)=C6OC)C)=C2C=CC1(C)C</smiles> <smiles>O1C2=C(C(C3=C(OC)C=C4OC(=O)C=CC4=C3)C=C(C)C)C(O)=C5C(N(C6=C(C5=O)C=CC(O)=C6OC)C)=C2C=CC1(C)C</smiles> is Acrimarine J. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> <smiles>[H]C(=C([H])C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> is DY-730. It has the role of fluorochrome . It is also related to or classified as oxonium betaine .


The molecule <smiles>[C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)[C@H](O)C</smiles> <smiles>[C@@H](NC([C@H]1NCCC1)=O)(C(=O)O)[C@H](O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. Its functional parent is L-threonine . Its functional parent is L-proline . It is also related to or classified as dipeptide  .


The molecule <smiles>C(CCP(=O)(O)[O-])(C([O-])=O)[NH3+]</smiles> <smiles>C(CCP(=O)(O)[O-])(C([O-])=O)[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion .


The molecule <smiles>C[N+](C)(C)CCOP(=O)(OC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a member of the class of phosphocholines obtained by formal condensation of the phosphate group of phosphocholine with the phenolic groups of two molecules of 4-nitrophenol. It has a role as a chromogenic compound. It is a member of phosphocholines and a C-nitro compound. It derives from a 4-nitrophenol.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+]</smiles> <smiles>[H][C@]12N\C(N[C@]1([H])C(=O)NC[C@H]2O)=[NH+]/[C@@H]1O[C@H](CO)[C@H](OC(N)=O)[C@@H](O)[C@H]1NC(=O)C[C@@H]([NH3+])CCC[NH3+]</smiles> is A primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups. It has the role of antimicrobial agent . It is a conjugate acid of streptothricin F . It is also related to or classified as primary aliphatic ammonium ion  . It is also related to or classified as guanidinium ion  .


The molecule <smiles>CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C</smiles> is a progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group. It has a role as a progestin, a progesterone receptor agonist and an antineoplastic agent. It is a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a hydride of an estrane.


The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)C1=C(OC)C=C(C=C1)CC=C</smiles> <smiles>O(C(=O)CCCCCCCCCCCCCCC)C1=C(OC)C=C(C=C1)CC=C</smiles> is Oryzarol. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCC[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@H](O1)CO)OC(N)=O)O)NC(C[C@@H](NC(=O)C)CCC[NH3+])=O)/[NH+]=C/2\N[C@@]3(C(NC[C@H]([C@]3(N2)[H])O)=O)[H]</smiles> is the N(beta)-acetyl derivative of streptothricin F(3+); major microspecies at pH 7.3. Its functional parent is streptothricin F(3+) . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as acetamides .


The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Cyanidin 3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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(C5=CC=CC=C5C(=C4)O)O)O</smiles> is an acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 1,4-dihydroxy-2-naphthoyl-CoA.


The molecule <smiles>O1C(C1)(COC(=O)CC(C)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C</smiles> <smiles>O1C(C1)(COC(=O)CC(C)C)C2=C(OC(=O)C(C)C)C=C(C=C2)C</smiles> is 3-(2-Methylpropanoyloxy)-8-(3-methylbutanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene. It is also related to or classified as phenols  . It is also related to or classified as benzoate ester .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]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](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O</smiles> <smiles>C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-seryl-L-threonine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1N(CCS(=O)(=O)O)CCN(CCO)C1</smiles> <smiles>C1N(CCS(=O)(=O)O)CCN(CCO)C1</smiles> is A HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 degreeC. It is a conjugate acid of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate .  It is also related to or classified as organosulfonic acid  . It is also related to or classified as HEPES .


The molecule <smiles>C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is an L-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-D-altropyranose.


The molecule <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)[C@@H](C)O</smiles> <smiles>C(=O)([C@@H](N)CO)N[C@H](C(=O)O)[C@@H](C)O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-serine with the amino group of L-threonine. Its functional parent is L-threonine . Its functional parent is L-serine . It is also related to or classified as dipeptide  .


The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer). It has the role of plant metabolite . Its functional parent is (S)-naringenin . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as (2S)-flavan-4-one  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@H]([C@@H]([C@@H]([C@H](CO)NC(=O)C)O)O)O)CO)O)O</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 6 of the galactitol moiety has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide and a beta-D-glucoside.


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)C)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,3-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)(N)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> <smiles>C(=O)(N)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> is N-oleoyl-L-asparagine(1-). Its functional parent is oleate . It is also related to or classified as N-(fatty acyl)-L-asparagine(1-)  .


The molecule <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is d-Talose in its pyranose ring form. It is also related to or classified as D-talose  .


The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O</smiles> is a 14beta-hydroxy steroid that is bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions. It has been isolated from the skin of the toad Bufo bufo. It has a role as an antineoplastic agent, a cardiotonic drug, an anti-inflammatory agent and an animal metabolite. It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a bufanolide.


The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)CO</smiles> <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H]1O)CO</smiles> is d-Talopyranose having alpha-configuration at the anomeric centre. It is also related to or classified as D-talopyranose  .


The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)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(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4S,7R,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a glycolithocholic acid.


The molecule <smiles>C(CCCCCCCC)/C=C/C(=O)O</smiles> <smiles>C(CCCCCCCC)/C=C/C(=O)O</smiles> is the trans isomer of 2-dodecenoic acid. Its functional parent is (E)-dodec-2-enal . It is a conjugate acid of (E)-dodec-2-enoate . It is also related to or classified as 2-dodecenoic acid  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)F)N=N2)[C@H](C)CO</smiles> is 3-(3-fluorophenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])NC=O</smiles> is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-glutamic acid. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It derives from a L-glutamate(2-). It is a conjugate base of a N-formyl-L-glutamic acid.


The molecule <smiles>[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> <smiles>[Na+].[H]C(=C([H])c1[o+]c2cc(ccc2c(-c2ccccc2)c1C)N(CC)CC)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-701. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>C(=C/CCCCCCCC(O)C)\C(=O)O</smiles> <smiles>C(=C/CCCCCCCC(O)C)\C(=O)O</smiles> is (2E)-11-hydroxy-2-dodecenoic acid. Its functional parent is trans-2-dodecenoic acid .   It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy monounsaturated fatty acid , straight-chain fatty acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>C1CCC\C=C/CC1</smiles> <smiles>C1CCC\C=C/CC1</smiles> is A cyclooctene in which the double bond adopts cis-configuration. It has the role of plant metabolite . It is also related to or classified as cyclooctene  .


The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-hydroxyflavanones and a member of 4'-methoxyflavanones. It is a conjugate acid of a hesperetin(1-).


The molecule <smiles>O(C1C(O)C(O)COC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)C</smiles> <smiles>O(C1C(O)C(O)COC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C5OC(C(O)C(O)C5O)C</smiles> is Quercetin 3-[rhamnosyl-(1->2)-alpha-L-arabinopyranoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OCCNCCC(O)=O</smiles> <smiles>OCCNCCC(O)=O</smiles> is A beta-alanine derivative that is propanoic acid in which one of the methyl hydrogens at position 3 is replaced by a (2-hydroxyethyl)nitrilo group. Its functional parent is beta-alanine . It is also related to or classified as primary alcohol  . It is also related to or classified as beta-alanine derivative , secondary amino compound .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C(F)(F)F)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC(C(CC)COC(=O)C(C)C)CCC</smiles> <smiles>OC(C(CC)COC(=O)C(C)C)CCC</smiles> is Propanoic acid, 2-methyl-, 2-ethyl-3-hydroxyhexyl ester. It is also related to or classified as carboxylic ester  .


The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OCC(O)(C5O)CO</smiles> <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)C5OCC(O)(C5O)CO</smiles> is Kaempferol 3-[apiosyl-(1->2)-galactoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]3(CCC(=O)[O-])O)(C)O)CCC(=O)[O-].[Fe]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of heme d cis-diol. It has a role as a cofactor. It is a conjugate base of a heme d cis-diol.


The molecule <smiles>[H]C([H])(Cl)Cl</smiles> <smiles>[H]C([H])(Cl)Cl</smiles> is A member of the class of chloromethanes that is methane in which two of the hydrogens have been replaced by chlorine. A dense, non-flammible colourless liquid at room temperature (b.p. 40degreeC, d = 1.33) which is immiscible with water, it is widely used as a solvent, a paint stripper, and for the removal of caffeine from coffee and tea. It has the role of polar aprotic solvent . It has the role of carcinogenic agent . It has the role of refrigerant . It is also related to or classified as chloromethanes , volatile organic compound .


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)CCCCCCCCCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 16-hydroxyhexadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 16-hydroxyhexadecanoyl-CoA.


The molecule <smiles>CCCCC[C@H](O)CC(O)=O</smiles> <smiles>CCCCC[C@H](O)CC(O)=O</smiles> is the (S)-enantiomer of 3-hydroxyoctanoic acid. It is also related to or classified as 3-hydroxyoctanoic acid  .


The molecule <smiles>CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O</smiles> <smiles>CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O</smiles> is heptaanion of precorrin-8X. It is also related to or classified as precorrin carboxylic acid anion .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)C(C)(C)C)N=N2)[C@H](C)CO</smiles> is 3-(4-tert-butylphenyl)-1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCCCO)C)=O</smiles> <smiles>N1C(N=C2C(C1=O)=NC=C(N2CCCCCO)C)=O</smiles> is A pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is ribitol . Its functional parent is lumazine . It is also related to or classified as pteridines .


The molecule <smiles>C1C[C@@H]2C(C(=C([C@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> <smiles>C1C[C@@H]2C(C(=C([C@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The herbicide benzobicyclon hydrolysate is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one  .


The molecule <smiles>OC(=O)c1ccccc1NC(=O)c1ccccc1</smiles> <smiles>OC(=O)c1ccccc1NC(=O)c1ccccc1</smiles> is an amidobenzoic acid comprising benzoic acid having a benzamido group at the 2-position. Its functional parent is anthranilic acid . It is a conjugate acid of N-benzoylanthranilate . It is also related to or classified as amidobenzoic acid .


The molecule <smiles>O1C(C=CC2=C1C=C(O)C=3C2=NC=4C(C3O)=CC=CC4)(C)C</smiles> <smiles>O1C(C=CC2=C1C=C(O)C=3C2=NC=4C(C3O)=CC=CC4)(C)C</smiles> is N-Demethylnoracronycine. Its functional parent is acridone . It is also related to or classified as acridines .


The molecule <smiles>COC(=O)C1=C(C=CC2=C1C(=O)C3=C(C=C(C=C3O2)CO)O)O</smiles> is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy group at positions 2 and 8, a hydroxymethyl group at position 6 and an oxo group at position 9. It has been isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is an aromatic ester, a polyphenol and a member of xanthones.


The molecule <smiles>OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@@H]1O[C@@](O)(CO)[C@H](O)[C@H]1O</smiles> is A L-fructofuranose with a beta-configuration at the anomeric position. It is also related to or classified as L-fructofuranose  .


The molecule <smiles>C1C[C@H]2C(C(=C([C@@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> <smiles>C1C[C@H]2C(C(=C([C@@H]1C2)O)C(C3=CC=C(C=C3Cl)S(C)(=O)=O)=O)=O</smiles> is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The herbicide benzobicyclon hydrolysate  is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one  .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-12859. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(O4)C=CC=C5OC</smiles> is a bridged organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one substituted by a hydroxy group at position 7, a methoxy group at position 9 and a methyl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has a role as a metabolite and an antiprotozoal drug. It is a member of phenols, a bridged compound, a cyclic ketal, a cyclic ketone and an organic heteropentacyclic compound.


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is Quercetin 3-xylosyl-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. 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)C(=C(C2=C(C(=NN2C)C)C)O)C#N)C(C)(C)C</smiles> <smiles>C1(=CC=C(C=C1)C(=C(C2=C(C(=NN2C)C)C)O)C#N)C(C)(C)C</smiles> is A member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has the role of acaricide . It has the role of agrochemical . It is also related to or classified as nitrile  .   It is also related to or classified as enol  . It is also related to or classified as benzenes , pyrazoles .


The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(OC(=O)C)([C@@H]5O)CO</smiles> <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C3OC4=C(C(=O)C3)C=CC(O)=C4)C=C2)CO)[C@@H]5OCC(OC(=O)C)([C@@H]5O)CO</smiles> is Liquiritigenin 4'-[3-acetylapiosyl-(1->2)-glucoside]. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSC[C@@H](C(=O)O)N)O)O)N</smiles> is an L-cysteine derivative in which the thiol hydrogen of L-cysteine is replaced by an adenosyl group. It is a member of adenosines, an organic sulfide and a L-cysteine derivative.


The molecule <smiles>[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> <smiles>[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> is DY-731. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>C=1C(=C(C(=CC1C(=O)O)O)O)C(O)=O</smiles> <smiles>C=1C(=C(C(=CC1C(=O)O)O)O)C(O)=O</smiles> is A hydroxybenzoic acid that is isophthalic acid (benzene-1,3-dicarboxylic acid) in which the hydrogens at positions 4 and 5 have been replaced by hydroxy groups. An inhibitor of brain glutamate decarboxylase. It has the role of EC 4.1.1.15 (glutamate decarboxylase) inhibitor . It has the role of bacterial metabolite .  It is also related to or classified as catechols  . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CC1=C(OC2=C1C=CC(=C2)C(=O)O)CCC(C)C</smiles> is a sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of 1-benzofurans, a sesquiterpenoid and a monocarboxylic acid.


The molecule <smiles>C=1C2=C(C(=CC1)O)C(C3=C(C2=O)C=C4C(=C3O)C(OC(C4)=O)CC(N)=O)=O</smiles> <smiles>C=1C2=C(C(=CC1)O)C(C3=C(C2=O)C=C4C(=C3O)C(OC(C4)=O)CC(N)=O)=O</smiles> is an organic heterotetracyclic compound that is 1,8-dihydroxy-9,10-anthraquinone which is substituted at position 2 and 3 by 3-amino-1-hydroxy-3-oxopropyl and carboxymethyl groups, respectively, in which the hydroxy group beta- to the carboxamide has undergone formal condensation with the carboxy group to give the corresponding delta-lactone. Isolated from various strains of Kitasatospora aureofaciens (Streptomyces aureofaciens), it inhibits the growth of Ehrlich ascites carcinoma in vitro. It has the role of antineoplastic agent . It has the role of bacterial metabolite . It is also related to or classified as primary carboxamide  . It is also related to or classified as delta-lactone  .  It is also related to or classified as phenols  . It is also related to or classified as anthraquinone , organic heterotetracyclic compound .


The molecule <smiles>O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O</smiles> <smiles>O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O</smiles> is the (3R,4R)-stereoisomer of 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of chorismate(2-) . It is also related to or classified as 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid .


The molecule <smiles>O[C@@]12C3N(C[C@]4(C(C3(C5C6[C@]1(OC(=O)C)C[C@H](OC)C(C5)C6OC)C(OC)CC4)C2O)COC(=O)C=7C(N8C(=O)CCC8=O)=CC=CC7)CC</smiles> <smiles>O[C@@]12C3N(C[C@]4(C(C3(C5C6[C@]1(OC(=O)C)C[C@H](OC)C(C5)C6OC)C(OC)CC4)C2O)COC(=O)C=7C(N8C(=O)CCC8=O)=CC=CC7)CC</smiles> is Potanidine B. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .


The molecule <smiles>C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.


The molecule <smiles>CCC1(C2=CC=CC=C2NC1=O)OC</smiles> <smiles>CCC1(C2=CC=CC=C2NC1=O)OC</smiles> is an oxindole that is 1,3-dihydro-2H-indol-2-one which is substituted by ethyl and methoxy groups at position 3. It has the role of bacterial metabolite . It is also related to or classified as ether  . It is also related to or classified as oxindoles .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>[H][C@]1(CCC2=C(C1)C=CC(O)=C2)C1=C(C=C(OC)C=C1)N(CC)CC1=CC=C(CCNCC)C=C1</smiles> <smiles>[H][C@]1(CCC2=C(C1)C=CC(O)=C2)C1=C(C=C(OC)C=C1)N(CC)CC1=CC=C(CCNCC)C=C1</smiles> is A member of the class of tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted by hydroxy group at position 2 and by a 2-(ethyl{4-[2-(ethylamino)ethyl]benzyl}amino)-4-methoxyphenyl group at position 6R. It is a is an estrogen receptor degrader indicated for the treatment of postmenopausal women or adult men, with ER-positive, HER2-negative, ESR1-mutated advanced or metastatic breast cancer with disease progression following at least one line of endocrine therapy. It has the role of antineoplastic agent . It has the role of anti-estrogen . It has the role of estrogen receptor antagonist . It is also related to or classified as monomethoxybenzene , organic hydroxy compound , tetralins , substituted aniline , secondary amino compound , tertiary amino compound .


The molecule <smiles>C1[C@@H]([C@@](O[C@](C1)([C@H](C(O)=O)C)[H])(/C(=C/C=C/[C@]2([C@]([C@@]3([H])[C@@](C=C2)([H])[C@H](CC3)CC)(C(C4=CC=CN4)=O)[H])[H])/CC)[H])C</smiles> <smiles>C1[C@@H]([C@@](O[C@](C1)([C@H](C(O)=O)C)[H])(/C(=C/C=C/[C@]2([C@]([C@@]3([H])[C@@](C=C2)([H])[C@H](CC3)CC)(C(C4=CC=CN4)=O)[H])[H])/CC)[H])C</smiles> is an indene that is (3aS,7aR)-2,3,3a,4,5,7a-hexahydro-1H-indene which is substituted at the 2-pro-R position by a 1H-pyrrol-2-ylcarbonyl group, at the 9-pro-S position by an ethyl group, and at the 5-pro-R position by a hexa-1,3-dineyl group in which position 4 has been substituted by a (2R,3S,6R)-6-[(1R)-1-carboxyethyl]-3-methyltetrahydropyran-2-yl group. It exhibits activity against Gram-positive bacteria as well as antihypertensive and antitumour. It also functions as an effective growth promoter for ruminants. It has the role of insecticide . It has the role of ionophore . It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of antihypertensive agent . It has the role of bacterial metabolite . It has the role of animal growth promotant .  It is also related to or classified as indene  . It is also related to or classified as monocarboxylic acid , oxanes , aromatic ketone .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)OC)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (4-methoxyphenyl) ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S1CC(=O)C(O)=C1C</smiles> <smiles>S1CC(=O)C(O)=C1C</smiles> is 4-Hydroxy-5-methyl-3(2H)-thiophenone. It is also related to or classified as organic sulfide  . It is also related to or classified as enone  .


The molecule <smiles>CC(=CCOC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a prenyloxy group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of 3'-hydroxyflavanones and a trihydroxyflavanone. It derives from a (2S)-flavanone.


The molecule <smiles>[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> <smiles>[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C</smiles> is an anionic C5 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>C1(C(=C[C@H](C[C@H]([C@@](CC=2OC=NC2)(OC(C(=C[C@H](C[C@H]([C@@](CC=3OC=NC3)(O1)[H])C)C)C)=O)[H])C)C)C)=O</smiles> <smiles>C1(C(=C[C@H](C[C@H]([C@@](CC=2OC=NC2)(OC(C(=C[C@H](C[C@H]([C@@](CC=3OC=NC3)(O1)[H])C)C)C)=O)[H])C)C)C)=O</smiles> is conglobatin. It has the role of bacterial metabolite . It is also related to or classified as macrodiolide .


The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is a bisulfonated derivative of genistein. It derives from a genistein. It is a conjugate acid of a genistein 4',7-disulfate(2-).


The molecule <smiles>OC(CCCCCCCCCCCCCCCCCCCC(CC)C)C(O)=O</smiles> <smiles>OC(CCCCCCCCCCCCCCCCCCCC(CC)C)C(O)=O</smiles> is 2-Hydroxy-22-methyltetracosanoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-(phenylmethyl)amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O1[C@H](C[C@H]([C@@H]([C@H]1C)O)N(C)C)O[C@H]2[C@H](C[C@H](C(C=CC3(C([C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]4O[C@@H]([C@H]([C@H]([C@H]4OC)OC)O)C)O3)C)=O)C)CC=O</smiles> <smiles>O1[C@H](C[C@H]([C@@H]([C@H]1C)O)N(C)C)O[C@H]2[C@H](C[C@H](C(C=CC3(C([C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]4O[C@@H]([C@H]([C@H]([C@H]4OC)OC)O)C)O3)C)=O)C)CC=O</smiles> is staphcoccomycin. It has the role of bacterial metabolite . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6</smiles> <smiles>CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=C(C=C4)F)F)CC(=O)N[C@@H]5CCN(C5)CC6=CC=CC=C6</smiles> is N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-[[(3R)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3,4-difluorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> <smiles>[Cl-].O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Malvidin-3-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3</smiles> is an organic heterotetracyclic compound that is found in Fructus Schisandrae and Schisandra chinensis. It has a role as a nephroprotective agent, an apoptosis inhibitor, a plant metabolite, an anti-asthmatic agent, an antioxidant, an anti-inflammatory agent, a neuroprotective agent, a hepatoprotective agent and an antilipemic drug. It is an organic heterotetracyclic compound, an aromatic ether, an oxacycle and a cyclic acetal.


The molecule <smiles>C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CCC)C)/C)O)C)O)C)O)C)O)C)[H])C</smiles> <smiles>C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CCC)C)/C)O)C)O)C)O)C)O)C)[H])C</smiles> is griseochelin. It has the role of ionophore . It has the role of bacterial metabolite . It is also related to or classified as pyrans .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC=C3C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide. 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](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an amino trisaccharide that is alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 of the N-acetyl-beta-D-glucosamine moiety has been converted to the corresponding alpha-L-arabinopyranosyl derivative. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-fucosyl-(1->4)-N-acetyl-beta-D-glucosamine and an alpha-L-arabinopyranose.


The molecule <smiles>O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> <smiles>O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has the role of fundamental metabolite . Its functional parent is D-fructofuranose . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> <smiles>[Na+].[Na+].[H]C(=C([H])C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O)C([H])=C([H])c1cc([o+]c2cc(ccc12)N(CC)CCCS([O-])(=O)=O)C(C)(C)C</smiles> is an organic disodium salt having 2-(5-{2-tert-butyl-7-[ethyl(3-sulfonatopropyl)amino]chromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has the role of fluorochrome . It is also related to or classified as organic sodium salt .


The molecule <smiles>O=C1Nc2ccccc2C1=O</smiles> <smiles>O=C1Nc2ccccc2C1=O</smiles> is an indoledione that is the 2,3-diketo derivative of indole. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as indoledione .


The molecule <smiles>CC(CSC(=O)C)C(=O)OC</smiles> is a methyl ester derived from beta-(acetylthio)isobutyric acid. It is a methyl ester and a thioacetate ester. It derives from an isobutyric acid.


The molecule <smiles>O(C(=O)CCCCCCCC=CCCCCCCCC)C</smiles> <smiles>O(C(=O)CCCCCCCC=CCCCCCCCC)C</smiles> is Methyl 9-octadecenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C=1C=C(C=C2C1C(C(=N2)O)=O)CC=C(C)C</smiles> <smiles>C=1C=C(C=C2C1C(C(=N2)O)=O)CC=C(C)C</smiles> is 6-(3'-methylbuten-2-yl)isatin. It has the role of bacterial metabolite . Its functional parent is isatin . It is also related to or classified as indoledione .


The molecule <smiles>[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O</smiles> <smiles>[H]C(=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C([O-])=O</smiles> is A monocarboxylic acid anion that is the is conjugate base of 4-O-beta-D-glucosyl-4-coumaric acid. Its functional parent is 4-coumarate . It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CC(CC1=CC=CC=C1OC)NC.Cl</smiles> is the hydrochloride salt of methoxyphenamine, a beta-adrenergic receptor agonist that regulates norephinephrine and ephinephrinein concentrations. It is a member of amphetamines and a hydrochloride. It contains a methoxyphenamine.


The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)CO</smiles> <smiles>OC[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from ribose by reduction of the carbonyl group. It occurs naturally in the plant Adonis vernalis. It has the role of plant metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as pentitol  .


The molecule <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CCCO</smiles> <smiles>C(CNC1=C(C(NC(N1)=O)=O)/N=C/C(=O)C)CCCO</smiles> is A nucleobase analogue that is uracil substituted with a (5-hydroxypentyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has the role of epitope . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>COC=1C=C(C=CC1O)\C(\[H])=C(/[H])\C(NC2=C(CCC2=O)O)=O</smiles> <smiles>COC=1C=C(C=CC1O)\C(\[H])=C(/[H])\C(NC2=C(CCC2=O)O)=O</smiles> is (E)-N-(3-hydroxy-1-oxocyclopent-2-en-2-yl)-3-(4-hydroxy-3-methoxyphenyl) propenamide. It has the role of bacterial metabolite . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as cyclic ketone .


The molecule <smiles>[O-]C(=O)CC1(Cl)OC(=O)C=C1</smiles> <smiles>[O-]C(=O)CC1(Cl)OC(=O)C=C1</smiles> is the conjugate base of (2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>[B]</smiles> <smiles>[B]</smiles> is boron atom. It has the role of micronutrient .  It is also related to or classified as nonmetal atom  . It is also related to or classified as metalloid atom , boron group element atom .


The molecule <smiles>COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone, a monomethoxyflavone, a trihydroxyflavone and a beta-D-glucoside. It derives from an isorhamnetin and a beta-D-glucose.


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CC=C)C)/C)O)C)O)C)O)C)O)C)[H])C</smiles> <smiles>C1[C@@H]([C@](O[C@@](C1)([C@@H](C(O)=O)C)[H])([C@H]([C@H]([C@H]([C@H]([C@H]([C@@H](CC/C=C/[C@H]([C@H](/C(=C/[C@@H](CC=C)C)/C)O)C)O)C)O)C)O)C)[H])C</smiles> is 24-dehydrozincophorin. It has the role of ionophore . It has the role of bacterial metabolite . It is also related to or classified as pyrans .


The molecule <smiles>OC1=C(O)C=CC1=O</smiles> <smiles>OC1=C(O)C=CC1=O</smiles> is 2,3-Dihydroxy-2,4-cyclopentadien-1-one. It is also related to or classified as enol  . It is also related to or classified as enone  .


The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]</smiles> <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively. It has the role of mouse metabolite . It is also related to or classified as 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  . It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>C1CN2CC3=C(C[C@H]2C4=CC5=C(C=C41)OCO5)C=CC6=C3OCO6</smiles> is a berberine alkaloid isolated from the plants of the family papaveraceae. It has a role as a plant metabolite. It is an organic heterohexacyclic compound and a berberine alkaloid.


The molecule <smiles>O(C(=O)CCCCCCCCCC=CCCCCCCCC)C</smiles> <smiles>O(C(=O)CCCCCCCCCC=CCCCCCCCC)C</smiles> is Methyl 11-eicosenoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopropanoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC4=CC=CC=C43)N=N2)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C2=C(C(=CC1)O)C(CC(O2)C=3C=CC(=CC3)OS([O-])(=O)[O-])=O</smiles> <smiles>C=1C2=C(C(=CC1)O)C(CC(O2)C=3C=CC(=CC3)OS([O-])(=O)[O-])=O</smiles> is 5,4'-dihydroxyflavone-4'-sulfate(2-). It has the role of bacterial metabolite . It is also related to or classified as hydroxyflavone sulfate .


The molecule <smiles>C(=O)C(=O)[O-].[Na+]</smiles> is an organic sodium salt that is the monosodium salt of glyoxylic acid. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It contains a glyoxylate.


The molecule <smiles>S(OCCCCCCCCCCCCCCCCCC)(O)(=O)=O</smiles> <smiles>S(OCCCCCCCCCCCCCCCCCC)(O)(=O)=O</smiles> is Sulfuric acid, monooctadecyl ester. It is also related to or classified as sulfuric ester  .


The molecule <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)C(C)C)[H])C)C)O</smiles> <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)C(C)C)[H])C)C)O</smiles> is A milbemycin originally isolated from Streptomyces hygroscopicus with formula C33H48O7 that has insecticidal and anthelmintic proerties. It has the role of insecticide . It has the role of nematicide . It has the role of anthelminthic drug . It is also related to or classified as milbemycin  .


The molecule <smiles>OCC1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC1(OP(O)(O)=O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A ketohexose bisphosphate that is D-fructofuranose carrying phosphate groups at positions 2 and 6. Its functional parent is D-fructofuranose . It is also related to or classified as ketohexose bisphosphate .


The molecule <smiles>COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12</smiles> <smiles>COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12</smiles> is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is also related to or classified as indolylmethylglucosinolate  .


The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and lauroyl respectively. It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-lauroyl-sn-glycero-3-phosphate(2-).


The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC4=C(C=C3)N(CCO4)C)N=N2)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> <smiles>CN1[C@@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> is 2-[(2S,4aR,12aR)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)OC)=O)O[C@@H]([C@H](C[C@H]5O)C)/C(/C)=C/C)[H])C)C)O</smiles> <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)OC)=O)O[C@@H]([C@H](C[C@H]5O)C)/C(/C)=C/C)[H])C)C)O</smiles> is VM 44864. It is also related to or classified as milbemycin  . It is also related to or classified as organic molecular entity .


The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is CDP-D-glucose. It is a conjugate acid of CDP-D-glucose(2-) . It is also related to or classified as CDP-sugar  .


The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NC4=CC5=NSN=C5C=C4</smiles> is a sulfonamide that is the N-4-toluenesulfonyl (N-tosyl) derivative of N-(2,1,3-benzothiadiazol-5-yl)quinoxaline-2,3-diamine. A selective PI3K inhibitor used in cancer treatment. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a sulfonamide, a quinoxaline derivative, a benzothiadiazole and an aromatic amine.


The molecule <smiles>OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is the pyranose form of D-galacturonic acid. It is a conjugate acid of D-galactopyranuronate . It is also related to or classified as D-galacturonic acid .


The molecule <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)/C(/C)=C/C)[H])C)C)O</smiles> <smiles>[C@@]12(C3=CC=C[C@@H](CC(=CC[C@]4(O[C@@]5(C[C@H](C4)OC([C@]1([H])C=C(C)[C@H]([C@@]2([H])OC3)O)=O)O[C@@H]([C@H](CC5)C)/C(/C)=C/C)[H])C)C)O</smiles> is VM 44857. It has the role of bacterial metabolite . It is also related to or classified as milbemycin  .


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


The molecule <smiles>OS(=O)(=O)c1ccccc1.OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> <smiles>OS(=O)(=O)c1ccccc1.OC(=O)CCCN1CCC(CC1)O[C@@H](c1ccc(Cl)cc1)c1ccccn1</smiles> is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as organosulfonate salt .


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


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as nucleotide-sugar oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>C(SC)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> <smiles>C(SC)C[C@]([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)C(=O)[O-]</smiles> is N-oleoyl-L-methionine(1-). Its functional parent is oleate . It is also related to or classified as N-(fatty acyl)-L-methionine(1-)  .


The molecule <smiles>C1[C@]2([C@](C([C@H](C1)O)(C)C)(CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@]4([C@@H](C/C=C/C(OC)(C)C)C)[H])[H])C</smiles> <smiles>C1[C@]2([C@](C([C@H](C1)O)(C)C)(CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@]4([C@@H](C/C=C/C(OC)(C)C)C)[H])[H])C</smiles> is A 3beta-hydroxy steroid that is (3beta,5alpha)-4,4,14-trimethylandrost-8-en-3-ol which is substituted by a (3E,6S)-2-methoxy-2-methylhept-3-en-6-yl group at position 17. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as ether  .  It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=C(C=C3)C(F)(F)F)N=N2)[C@@H](C)CO</smiles> is (8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@H](O)C[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the dianion of CDP-3,6-dideoxy-D-glucose, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>NCP(O)(O)=O</smiles> <smiles>NCP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid substituted by an aminomethyl group. It is a metabolite of the herbicide glyphosate. Its functional parent is phosphonic acid . It is a conjugate acid of (aminomethyl)phosphonate(1-) . It is also related to or classified as phosphonic acids , one-carbon compound .


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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)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[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-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->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Glc-(1->2)-alpha-D-Glc-(1->3)-alpha-D-Glc-(1->3)-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->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).


The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC(C([O-])=O)[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(OP([O-])(=O)CCC(C([O-])=O)[NH3+])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCC[C@H]1OC2=C([C@@H](O)[C@]1(C)O)C(=O)O[C@@H]2C</smiles> <smiles>CCCCCCC[C@H]1OC2=C([C@@H](O)[C@]1(C)O)C(=O)O[C@@H]2C</smiles> is A gamma-lactone that is 3,4,5,7-tetrahydro-2H-furo[3,4-b]pyran substituted by heptyl, methyl, hydroxy, hydroxy, oxo and methyl groups at positions 2R, 3S, 3S, 4R, 5 and 7R, respectively. It is isolated from the endophytic fungus Phaeoacremonium sp. and exhibits antifungal activities. It has the role of antifungal agent . It has the role of fungal metabolite . It is also related to or classified as diol  . It is also related to or classified as tertiary alcohol  .  It is also related to or classified as secondary alcohol  . It is also related to or classified as gamma-lactone  . It is also related to or classified as organic heterobicyclic compound .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a hexadecanoic acid, a linoleic acid and an octanoic acid. It is a conjugate acid of a N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).


The molecule <smiles>CN(CC(O)=O)C(=O)C1=CC=CC=C1</smiles> <smiles>CN(CC(O)=O)C(=O)C1=CC=CC=C1</smiles> is an N-acylglycine that is N-methylglycine in which the hydrogen of the amino group is substituted by a benzoyl group. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It is also related to or classified as N-acylglycine  . It is also related to or classified as monocarboxylic acid .


The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@H](C)CO</smiles> is (8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O</smiles> is a dicarboxylic acid monoamide that is the mono-(2,3-dichloroanilide) of tetrachlorophthalic acid. It is used for the treatment of bacterial leaf blight in paddy rice. It has a role as an antibacterial agent and an agrochemical. It is a dicarboxylic acid monoamide, a tetrachlorobenzene, a dichlorobenzene and a benzanilide fungicide.