The molecule <smiles>CCOC(=O)CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=CC=C3</smiles> <smiles>CCOC(=O)CC1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=CC=C3</smiles> is 2-[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenyl-3-pyrazolyl]acetic acid ethyl ester. It is also related to or classified as dialkylarylamine , tertiary amino compound .


The molecule <smiles>C(=C\\C(=O)O)\\C=C(/C(=O)O)\\O</smiles> is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2E,4Z); 2-hydroxylated cis,cis-muconic acid It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxymuconate(2-).


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diglyceride with linolenoyl and oleoyl as the two acyl groups. It derives from an oleic acid and an alpha-linolenic acid.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(1Z-alk-1-enyl)-2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3- phosphoserine(1-), obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine.


The molecule <smiles>CC[C@H](C)[C@@H](CC[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)C=7C=CC=CC7)C=8C=C(C(=CC8)O)OC=9C=C5C=C(C9)O)=O)(C(N[C@]%10([H])C%11=CC=C(O)C(=C%11)C%12=C(C=C(C=C%12O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%13O[C@H](CO)[C@H]([C@@H]([C@H]%13NC(=O)C)O)O)NC%10=O)O)[H])C3</smiles> <smiles>ClC1=CC2=CC=C1OC=3C(O)=C4C=C([C@@](NC([C@@]5([H])NC(=O)[C@](CC=6C=C(Cl)C(O4)=CC6)([H])NC(=O)[C@H](NS(=O)(=O)C=7C=CC=CC7)C=8C=C(C(=CC8)O)OC=9C=C5C=C(C9)O)=O)(C(N[C@]%10([H])C%11=CC=C(O)C(=C%11)C%12=C(C=C(C=C%12O)O)[C@H](C(=O)O)NC(=O)[C@@]([H])([C@]2([H])O[C@@H]%13O[C@H](CO)[C@H]([C@@H]([C@H]%13NC(=O)C)O)O)NC%10=O)O)[H])C3</smiles> is (1R,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(benzenesulfonamido)-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4R,7R)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O</smiles> <smiles>CC(=O)C1=C(O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O</smiles> is A member of the class of  dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and methyl groups at positions 8 and 9b. It has the role of acaricide . It has the role of antifungal agent . It has the role of lichen metabolite . It is also related to or classified as polyphenol , dibenzofurans , methyl ketone .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C([C@H]([C@@H]3C=CC[C@@H]([C@@H]4[C@]([C@H](C1)O)(O4)C)C)O)C)C</smiles> <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2C(C)=C([C@H]([C@@H]3C=CC[C@@H]([C@@H]4[C@]([C@H](C1)O)(O4)C)C)O)C)C</smiles> is Alachalasin A. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .


The molecule <smiles>CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC</smiles> is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and {N-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-threonyl}amino side groups located at positions 3 and 7beta respectively. It is a peptide and a cephalosporin.


The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide consisting of L-tryptophan substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)N)O)O)O</smiles> is a glycosyl glycoside consisting of alpha-D-glucosamine and alpha-D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside derivative and a primary amino compound. It derives from an alpha-D-glucosamine and an alpha-D-galactose.


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(=O)(C(Cl)(Cl)Cl)O</smiles> is a monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a trichloroacetate.


The molecule <smiles>C[C@@H](CO)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a N(5)-alkylglutamine obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-alaninol. It has a role as a bacterial metabolite. It derives from a (S)-2-aminopropan-1-ol. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol zwitterion.


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


The molecule <smiles>[H]C12CCN(CC1C3=CC(=NN3C)C=4C=CC=5C=CC=CC5C4)C(CNCC6=CC=C(OC)C=C6)C2</smiles> <smiles>[H]C12CCN(CC1C3=CC(=NN3C)C=4C=CC=5C=CC=CC5C4)C(CNCC6=CC=C(OC)C=C6)C2</smiles> is topBP1-IN-1 is a TopBP1 inhibitor. TopBP1-IN-1 has a synergistic effect with PARP inhibitors. TopBP1-IN-1 has antitumor activity. It is also related to or classified as organic molecular entity .


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate having guanine as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 2'-deoxyguanosine 5'-monophosphate(2-) . It is also related to or classified as deoxyguanosine phosphate , purine 2'-deoxyribonucleoside 5'-monophosphate , guanyl deoxyribonucleotide .


The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO</smiles> is a steroid saponin that is avenacoside A lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a trisaccharide derivative, a steroid saponin, a spiroketal and a hexacyclic triterpenoid. It derives from a nuatigenin and an avenacoside A.


The molecule <smiles>C1=CC(=C(C=C1/C=C/C=O)O)O</smiles> is a cinnamaldehyde that is (E)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups. It has a role as a metabolite. It is a member of catechols and a member of cinnamaldehydes.


The molecule <smiles>CCCCCCCCCC/C=C/C</smiles> is an alkene that is tridecane carrying a double bond at position 2. It has a role as a metabolite.


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


The molecule <smiles>COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. It has a role as a Camellia sinensis metabolite and an anti-inflammatory agent. It is a member of flavans, a gallate ester, a polyphenol and a monomethoxybenzene. It derives from a (-)-epicatechin.


The molecule <smiles>CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O</smiles> <smiles>CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O</smiles> is A cineole in which the 1,8-cineole skeleton is substituted at C-2 with a hydroxy group oriented exo (S configuration). It is also related to or classified as cineole .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C)C(=O)C4=NC=CN=C4)CO</smiles> is LSM-39372. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O)O)O)O</smiles> is a branched amino pentasaccharide consisting of two repeating units of beta-D-Gal-(1->4)-beta-D-GlcNAc joined by a (1->3)-linkage with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc, an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>CCN1C(=O)C=CC1=O</smiles> is a member of the class of maleimides that is the N-ethyl derivative of maleimide. It has a role as an EC 2.1.1.122 [(S)-tetrahydroprotoberberine N-methyltransferase] inhibitor, an EC 2.7.1.1 (hexokinase) inhibitor, an EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor and an anticoronaviral agent. It derives from a maleimide.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO</smiles> is 5beta-cholestane-3alpha,7alpha,12alpha,26-tetrol. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 12alpha-hydroxy steroid , 26-hydroxy steroid .


The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(CCCC1=O)C)OC</smiles> is LSM-39371. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostanoid that is prostaglandin E2 having inverted stereochemistry at the 8-position. It has a role as a rat metabolite, a bronchoconstrictor agent, a vasoconstrictor agent and a human metabolite. It is a cyclic ketone, a secondary alcohol, a prostanoid and a diol. It derives from a prostaglandin E2.


The molecule <smiles>CC(=CCC1=C(C=C(C=C1)C2=C(C(=O)C3=C4C(=C5C(=C3O2)CCC(O5)(C)C)CCC(O4)(C)C)O)O)C</smiles> is an extended flavonoid that is flavonol with an additional hydroxy group at position 3', two 2,2-dimethyldihydropyrano rings fused to ring A across positions 5, 6 and 7, 8 respectively and a prenyl group at position 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an extended flavonoid, a member of flavonols and an organic heterotetracyclic compound.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(t20:0/24:0).


The molecule <smiles>CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\C)=C\CCC(C)C</smiles> <smiles>CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\C)=C\CCC(C)C</smiles> is (2S,3S,4S)-4-(hydroxymethyl)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone. It has the role of angiogenesis inhibitor . Its functional parent is cyclohexanone . Its functional parent is fumagalone . It is also related to or classified as sesquiterpenoid .


The molecule <smiles>C(=O)(C([NH3+])CCSCCNC(C)=O)[O-]</smiles> <smiles>C(=O)(C([NH3+])CCSCCNC(C)=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as zwitterion  . It is also related to or classified as homocysteine derivative .


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4R,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]</smiles> is an organophosphate oxoanion that is the tetraanionic form of SAICAR. It is the major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a dicarboxylic acid dianion. It is a conjugate base of a SAICAR.


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


The molecule <smiles>C(C=O)O</smiles> is the glycolaldehyde derived from ethylene glycol. The parent of the class of glycolaldehydes. It has a role as a fundamental metabolite and a human metabolite. It is a tautomer of a (Z)-1,2-ethenediol.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C=O)O)C)C</smiles> is a 3beta-sterol that is 5alpha-ergosta-7,24(28)-diene which is substituted at the 3beta and 4alpha positions by hydroxy and formyl groups, respectively. It is a 3beta-hydroxy steroid, a Delta(7)-sterol, a member of phytosterols and a 4alpha-formyl steroid. It derives from a 4alpha-hydroxymethyl-5alpha-ergosta-7,24(28)-dien-3beta-ol. It derives from a hydride of an ergostane.


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as octadecatetraenoate  .


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(N2)O)CC(C(=O)O)N</smiles> is a hydroxytryptophan that is tryptophan substituted by a hydroxy group at position 2 on the indole ring. It has a role as a human urinary metabolite.


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\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is trianion of tri-trans,poly-cis-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a tri-trans,poly-cis-undecaprenyl diphosphate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O</smiles> is a branched amino octasaccharide comprising two beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via a (1->3) linkage. It is a glucosamine oligosaccharide and an amino octasaccharide.


The molecule <smiles>C(=O)(C([NH3+])CCSCC[NH3+])[O-]</smiles> <smiles>C(=O)(C([NH3+])CCSCC[NH3+])[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as homocysteine derivative .


The molecule <smiles>C1=C(SC(=C1)[N+](=O)[O-])C=NNC(=O)C2=CC(=CN=C2)Br</smiles> <smiles>C1=C(SC(=C1)[N+](=O)[O-])C=NNC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-[(5-nitro-2-thiophenyl)methylideneamino]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .


The molecule <smiles>COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)OC</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3 and 7 and methoxy groups at positions 5 and 6. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of dihydroflavonols, a dihydroxyflavanone, a dimethoxyflavanone and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.


The molecule <smiles>C(C(=O)/C=C(\\C=C/C(=O)O)/O)C(=O)O</smiles> is an oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer). It is an oxo dicarboxylic acid and an enol. It is a tautomer of a 4-maleylacetoacetic acid.


The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a twelve-membered oligopeptide comprising AcAsp, Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.


The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]</smiles> is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-D-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (R)-lorglumide(1-). It is an enantiomer of a (S)-lorglumide sodium.


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


The molecule <smiles>CC(=O)NCCCC(N)CC([O-])=O</smiles> <smiles>CC(=O)NCCCC(N)CC([O-])=O</smiles> is 6-acetamido-3-aminohexanoate. Its functional parent is hexanoate . It is also related to or classified as organic anion .


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


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)C4=CC=CC=N4</smiles> is 1-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[[4-(2-pyridinyl)phenyl]methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)N)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-amino-2-deoxypyranose joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a primary amino compound. It derives from a beta-D-Galp-(1->3)-beta-D-GlcpN and an alpha-L-Fucp-(1->2)-beta-D-Galp.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (19R)-19-hydroxyicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (19R)-19-hydroxyicosanoic acid. It is a conjugate acid of an ascr#36(1-).


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OCC(OC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OCC(OC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO</smiles> is A glycosylglycerol that is  1-O-(D-glucosyl)glycerol in which the secondary hydroxy group of the glycerol moiety has been converted into the corresponding L-fucopyranoside. Its functional parent is L-fucopyranose . Its functional parent is 1-O-(D-glucosyl)glycerol . It is also related to or classified as glycosylglycerol .


The molecule <smiles>[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1</smiles> <smiles>[O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1</smiles> is an imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1. It has the role of neonicotinoid insectide . It has the role of xenobiotic . It has the role of nicotinic acetylcholine receptor agonist . It has the role of genotoxin . It has the role of environmental contaminant . Its functional parent is 2-chloropyridine .  It is also related to or classified as monochloropyridine  . It is also related to or classified as imidazolidines .


The molecule <smiles>C=1C(=C(C=CC1/C=C/C=C/C(=O)[O-])O)OC</smiles> <smiles>C=1C(=C(C=CC1/C=C/C=C/C(=O)[O-])O)OC</smiles> is major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .


The molecule <smiles>NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1</smiles> <smiles>NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)N1</smiles> is A purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase. It has the role of Arabidopsis thaliana metabolite . It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is a conjugate acid of dGTP(3-) . It is also related to or classified as deoxyguanosine phosphate , purine 2'-deoxyribonucleoside 5'-triphosphate , guanyl deoxyribonucleotide .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12</smiles> is A fluorescin compound having a hexadecanoylamino substituent at the 5-position. It has the role of fluorochrome . Its functional parent is fluorescin . It is also related to or classified as xanthene dye , amidobenzoic acid .


The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(/C=C/C=C/C=4C=C5C(=CC4)OCO5)=O)[O-])[C@@H](O)[C@H]3O</smiles> <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(/C=C/C=C/C=4C=C5C(=CC4)OCO5)=O)[O-])[C@@H](O)[C@H]3O</smiles> is major species at pH 7.3. Its functional parent is acyl-AMP(1-) . It is also related to or classified as flavonol oxoanion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C[C@H](O[C@H]8O7)OC)O)(C(=O)OC)O)C(=O)OC)OC(=O)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a tertiary alcohol, a secondary alcohol, a methyl ester and an enoate ester. It derives from a tiglic acid.


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 18-hydroxyoctadecanoic acid (18-hydroxystearic acid) with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 18-hydroxyoctadecanoic acid. It is a conjugate acid of an oscr#32(1-).


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide consisting of D-galactopyranose, beta-D-galactopyranose and D-glucopyranose joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a trisaccharide and a partially-defined glycan. It derives from a lactose.


The molecule <smiles>[O-]C([C@H](CSCCNC(C)=O)[NH3+])=O</smiles> <smiles>[O-]C([C@H](CSCCNC(C)=O)[NH3+])=O</smiles> is A S-alkyl-L-cysteine zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-acetyl-L-thialysine. Major microspecies at pH 7.3. Its functional parent is L-thialysinium . It is also related to or classified as S-alkyl-L-cysteine zwitterion  .


The molecule <smiles>CC(=O)NCCCC(=O)CC([O-])=O</smiles> <smiles>CC(=O)NCCCC(=O)CC([O-])=O</smiles> is 6-acetamido-3-oxohexanoate. Its functional parent is hexanoate . It is also related to or classified as 3-oxo monocarboxylic acid anion  .


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


The molecule <smiles>COc1ccc(C=CC(O)=O)cc1</smiles> <smiles>COc1ccc(C=CC(O)=O)cc1</smiles> is A methoxycinnamic acid having a single methoxy substituent at the 4-position on the phenyl ring. Its functional parent is cinnamic acid . It is also related to or classified as methoxycinnamic acid .


The molecule <smiles>C1=CC(=CC(=C1)O)N</smiles> is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group.


The molecule <smiles>CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O</smiles> is 2,2-Diethylsuccinanilic acid substituted at a meta- position by an (E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl group. It selectively antagonizes leukotriene D4 at the cysteinyl leukotriene receptor, in the human airway, preventing airway edema, smooth muscle contraction, and enhanced secretion of thick, viscous mucus. It is used in the treatment of asthma. It has a role as an anti-asthmatic drug, a leukotriene antagonist and an anti-arrhythmia drug. It is a member of 1,3-thiazoles and a carboxylic acid.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O)O</smiles> is a ten-membered glucosamine oligosaccharide comprising eight alpha-L-rhamnosyl residues (one at the reducing end) and two N-acetyl-beta-D-glucosaminyl residues in a linear sequence.


The molecule <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> <smiles>C1[C@H]2[C@@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O</smiles> is A deoxyinosine phosphate compound having a diphosphate group at the 5'-position. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is IMP . It is a conjugate acid of 2'-deoxyinosine 5'-diphosphate(3-) . It is also related to or classified as deoxyinosine phosphate , purine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 6-O-acetyl-D-glucose. Its functional parent is D-glucose . Its functional parent is D-glucopyranose . It is also related to or classified as 6-O-acyl-D-glucose .


The molecule <smiles>CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> <smiles>CC(=C)C1CCC(C(O)C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-4-isopropenylcyclohexane-1-carboxylic acid. It has the role of mouse metabolite . Its functional parent is cyclohexane-1-carbonyl-CoA . Its functional parent is 2-hydroxy-4-isopropenylcyclohexanecarboxylic acid . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>C([C@H](C(=O)[O-])O)O</smiles> is a glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a D-glyceric acid.


The molecule <smiles>C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]</smiles> is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopolamine.


The molecule <smiles>CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA having hexanoyl as the S-acyl group. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoic acid and a coenzyme A. It is a conjugate acid of a hexanoyl-CoA(4-).


The molecule <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4CC(ON4)C=5C(=CC=CC5Cl)OS(C)(=O)=O)C(F)F)C(F)F</smiles> <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4CC(ON4)C=5C(=CC=CC5Cl)OS(C)(=O)=O)C(F)F)C(F)F</smiles> is A member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl group and position 4 of the thiazole ring is substituted by a 5-{2-chloro-6-[(methylsulfonyl)oxy]phenyl}-4,5-dihydro-1,2-oxazol-3-yl group. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as methanesulfonate ester  .  It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrazoles , 1,3-thiazoles , N-acylpiperidine , monochlorobenzenes , isoxazoline .


The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin F. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(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)=O)O2)c(=O)[nH]c1=O</smiles> is A thymidine phosphate having a diphosphate group at the 5'-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dTDP(3-) . It is also related to or classified as thymidine phosphate , pyrimidine 2'-deoxyribonucleoside 5'-diphosphate .


The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)[NH3+]</smiles> is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.


The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC</smiles> is a lignan that is 7,9':7',9-diepoxylignane substituted by hydroxy groups at positions 4 and 4' and methoxy groups at positions 3, 3', 5 and 5' respectively. It has a role as a plant metabolite. It is a lignan, a polyphenol, an aromatic ether, a furofuran and a polyether.


The molecule <smiles>COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3C(=O)OC)O)OC)O</smiles> is an aporphine alkaloid that is laurolistine with a N-methoxycarbonyl group. Isolated from the aerial parts of Litsea cubeba, it exhibits antimicrobial activities. It has a role as an antimicrobial agent and a plant metabolite. It is an aromatic ether, a member of phenols, a carboxylic ester and an aporphine alkaloid. It derives from a laurolistine.


The molecule <smiles>CC(=C)C1CCC2(CCCC(=C)C2C1)C</smiles> is a selinene that is decahydronaphthalene substituted by a isopropenyl group at position 7, a methyl group at position 4a and a methylidene group at position 1. It has a role as a plant metabolite.


The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(O2)C=CC=C3</smiles> <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(O2)C=CC=C3</smiles> is 5-Chloropyridin-3-yl benzofuran-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as benzofurans .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the D-enantiomer of pinitol. It has the role of geroprotector . It has the role of compatible osmolytes . Its functional parent is 1D-chiro-inositol . It is also related to or classified as pinitol  .


The molecule <smiles>CC(=O)NC(C(Cl)(Cl)Cl)SC(=S)N(C)C</smiles> <smiles>CC(=O)NC(C(Cl)(Cl)Cl)SC(=S)N(C)C</smiles> is N,N-dimethylcarbamodithioic acid (1-acetamido-2,2,2-trichloroethyl) ester. It is also related to or classified as organosulfur compound , organonitrogen compound .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1C=C(Cl)C(Cl)=C2</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1C=C(Cl)C(Cl)=C2</smiles> is A 1-ribosylbenzimidazole that is 5,6-dichloro-1H-benzimidazole attached to a beta-D-ribofuranosyl residue at position 1 via a glycosidic (N-glycosyl) linkage. It is an inhibitor for RNA polymerase II transcription. It has the role of antineoplastic agent . It has the role of EC 2.7.7.6 (RNA polymerase) inhibitor . It has the role of apoptosis inducer . It is also related to or classified as organochlorine compound  . It is also related to or classified as 1-ribosylbenzimidazole .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)OC)O</smiles> is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3-di-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.


The molecule <smiles>CCCCC/C=C\\CC(C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid.


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\C)=C\CCC(C)C</smiles> <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(C)=O)C(\C)=C\CCC(C)C</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has the role of angiogenesis inhibitor . Its functional parent is fumagalone . It is also related to or classified as alicyclic ketone .


The molecule <smiles>CCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCCC2)CO)C3=CC=C(C=C3)C=CC</smiles> <smiles>CCNC[C@H]1[C@H]([C@H](N1C(=O)C2CCCC2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-39386. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>NCCCCCC([O-])=O</smiles> <smiles>NCCCCCC([O-])=O</smiles> is an amino-acid anion that is the conjugate base of 6-aminohexanoic acid. Its functional parent is hexanoate . It is also related to or classified as amino-acid anion .


The molecule <smiles>CC1=CNC2=CC=CC=C12</smiles> is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.


The molecule <smiles>COC1=CC=CC=C1C[NH2+]CCCCCC[NH2+]CCCCCCCC[NH2+]CCCCCC[NH2+]CC2=CC=CC=C2OC</smiles> is an organic cation obtained by protonation of the four amino groups of methoctramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methoctramine.


The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C</smiles> is a 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite.


The molecule <smiles>C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]</smiles> is a nitroaniline that is 4-nitroaniline in which the hydrogens at positions 2 and 6 are replaced by chlorines. An agricultural fungicide, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dichlorobenzene, an aromatic fungicide and a nitroaniline.


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


The molecule <smiles>[H]C(CCCC(O)=O)=CC(=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>[H]C(CCCC(O)=O)=CC(=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 the S-(2,3-didehydropimeloyl) derivative of coenzyme A. Its functional parent is pimeloyl-CoA . Its functional parent is hept-2-enedioic acid . It is a conjugate acid of 2,3-didehydropimeloyl-CoA(5-) . It is also related to or classified as monounsaturated fatty acyl-CoA , 2-enoyl-CoA .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=CC=CC=C1NCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]</smiles> <smiles>CC1=CC=CC=C1NCC(=O)NN=CC2=CC=C(S2)[N+](=O)[O-]</smiles> is 2-(2-methylanilino)-N-[(5-nitro-2-thiophenyl)methylideneamino]acetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=CCC[C@@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@H]1Br)C)CC3=C(C=CC(=C3)C(=O)O)O)C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a monohydroxybenzoic acid, an organobromine compound, a diterpenoid and a carbobicyclic compound.


The molecule <smiles>C([C@@H]([C@H](CO)O)O)C(=O)C(=O)[O-]</smiles> is a carbohydrate acid anion that is the conjugate base of 2-keto-3-deoxy-L-galactonic acid, obtained by deprotonation of the carboxy group. It derives from a galactonic acid. It is a conjugate base of a 2-keto-3-deoxy-L-galactonic acid.


The molecule <smiles>C[C@@H](C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is the (S)-enantiomer of methylmalonyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a (S)-methylmalonyl-CoA(5-).


The molecule <smiles>[H]C(=O)[C@H]1CC[C@@H](OC(=O)\C=C\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C</smiles> <smiles>[H]C(=O)[C@H]1CC[C@@H](OC(=O)\C=C\c2ccc(OC)cc2)[C@@H](OC)[C@@H]1\C(C)=C\CCC(C)C</smiles> is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has the role of angiogenesis inhibitor . Its functional parent is (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde . Its functional parent is fumagalone . Its functional parent is 4-methoxycinnamic acid . It is also related to or classified as aldehyde  . It is also related to or classified as enoate ester  .


The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=C(O)C3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is Kaempferol 5-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(=NNC(=O)C1=CC=CC=N1)CC(=O)NC2=CC=C(C=C2)F</smiles> <smiles>CC(=NNC(=O)C1=CC=CC=N1)CC(=O)NC2=CC=C(C=C2)F</smiles> is N-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid , aromatic carboxylic acid .


The molecule <smiles>C([C@@H]([NH3+])COCC[NH3+])(=O)[O-]</smiles> <smiles>C([C@@H]([NH3+])COCC[NH3+])(=O)[O-]</smiles> is major microspecies at pH 7.3. It is a conjugate acid of O-(2-aminoethyl)-L-serine . It is also related to or classified as L-serine derivative .


The molecule <smiles>O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O</smiles> <smiles>O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O</smiles> is the 3,4,9,10-tetracarboxylic diimide derivative of perylene. It has the role of fluorochrome . It is also related to or classified as dicarboximide  . It is also related to or classified as organic heteropolycyclic compound .


The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39388. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)[O-]</smiles> is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-gentiobiosyl crocetin.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)O</smiles> is a glucosamine phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 1-phosphate(1-).


The molecule <smiles>CSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an S-substituted glutathione(1-) resulting from the protonation of the primary amino group and the deprotonation of both of the carboxy groups of S-methyl glutathione. The major microspecies at pH 7.3. It is a S-substituted glutathione(1-) and a methyl sulfide. It derives from a glutathionate(1-). It is a conjugate base of a S-methylglutathione zwitterion.


The molecule <smiles>OC(=O)C(CCCCN)=O</smiles> <smiles>OC(=O)C(CCCCN)=O</smiles> is 6-amino-2-oxohexanoic acid. It has the role of human metabolite . Its functional parent is hexanoic acid . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as epsilon-amino acid .


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(CO)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is 19-hydroxyandrost-4-ene-3,17-dione. It has the role of mouse metabolite . It is also related to or classified as 17-oxo steroid  .  It is also related to or classified as 3-oxo steroid  . It is also related to or classified as 19-hydroxy steroid , androstanoid .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=C)C(=O)OCCO</smiles> is an enoate ester that is the monomethacryloyl derivative of ethylene glycol. It has a role as a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid.


The molecule <smiles>CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\\Cl)/CC(=O)CC(=O)NC[C@@H](CC(=O)OC)O)OC</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a gamma-amino acid.


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 8Z,11Z,14Z-eicosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-icosa-8,11,14-trienoic acid.


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


The molecule <smiles>O=[N+]([O-])C=1C=CC=C(N=C(O)C2=CC=CC(=C2)S(=O)(=O)N3CCCCCC3)C1</smiles> <smiles>O=[N+]([O-])C=1C=CC=C(N=C(O)C2=CC=CC(=C2)S(=O)(=O)N3CCCCCC3)C1</smiles> is AK-1. It is also related to or classified as EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor .


The molecule <smiles>[79Br]</smiles> <smiles>[79Br]</smiles> is the stable isotope of bromine with relative atomic mass 78.918338, 50.69 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as bromine atom  .


The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=CC2O)C4=CC=C(OC)C=C4)C</smiles> <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=CC2O)C4=CC=C(OC)C=C4)C</smiles> is 3,6,7-Trihydroxy-4'-methoxyflavone 7-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>OC(=O)CCCCCC([O-])=O</smiles> <smiles>OC(=O)CCCCCC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of pimelic acid. It has the role of Escherichia coli metabolite . It is a conjugate acid of pimelate(2-) . It is also related to or classified as pimelate , dicarboxylic acid monoanion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has myristoyl and palmitoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a diacylglycerol 30:0. It derives from a hexadecanoic acid.


The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](C(=O)O)O</smiles> is a HOTrE that is alpha-linolenic acid substituted at position 2 by a hydroxy group (the R-enantiomer) It is a HOTrE and a 2-hydroxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroxy-alpha-linolenate.


The molecule <smiles>CC(=CCCC1=COC=C1)C</smiles> is a monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has a role as a semiochemical, a metabolite and a fragrance. It is a member of furans and a monoterpenoid.


The molecule <smiles>O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> <smiles>O.O.O.O.O.O.O.O.Oc1ccc2cc(cc(c2c1\N=N\c1ccccc1)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is A cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene. It has the role of fluorochrome . It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as monoazo compound .


The molecule <smiles>[H]C1(C2=NC=3C=C(SC3C(=O)N2)C4=CNN=C4C)N5CCC(CC5)C1</smiles> <smiles>[H]C1(C2=NC=3C=C(SC3C(=O)N2)C4=CNN=C4C)N5CCC(CC5)C1</smiles> is simurosertib is an orally bioavailable inhibitor of cell division cycle 7 (cell division cycle 7-related protein kinase; CDC7), with potential antineoplastic activity. Upon administration, simurosertib binds to and inhibits CDC7; this prevents the initiation of DNA replication during mitosis, which causes cell cycle arrest and induces apoptosis. This inhibits cell growth in CDC7-overexpressing tumor cells. It is also related to or classified as organic molecular entity .


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


The molecule <smiles>C1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)COP(=O)(O)O</smiles> is a nucleoside monophosphate analogue derived from the formal condensation of the N(1)-nitrogen of adenine with 2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranose. It is a nucleoside monophosphate analogue and a bridged compound. It derives from an adenine.


The molecule <smiles>CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\\C2=CC=CC=C2)/C3=CC=CC=C3</smiles> is a tertiary amine, an organochlorine compound and an aromatic ether. It has a role as an antineoplastic agent, an estrogen antagonist, an estrogen receptor modulator and a bone density conservation agent. It derives from a hydride of a stilbene.


The molecule <smiles>CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4</smiles> is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 8-(4-aminopiperidin-1-yl)quinolin-2-yl group at position 1 and by a (3-methyloxetan-3-yl)methoxy group at position 5. It is an inhibitor of type III tyrosine kinases, PDGFRalpha/beta and FLT3 (IC50 of 11, 3.2, and 4 nM). Currently under clinical development for the treatment of acute myeloid leukemia. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzimidazoles, an aromatic ether, a member of quinolines, a member of oxetanes, an aminopiperidine and a tertiary amino compound.


The molecule <smiles>CC(C)NCC(COC1=CC=CC=C1CC=C)O</smiles> is a secondary alcohol that is propan-2-ol substituted by a 2-allylphenoxy group at position 1 and an isopropylamino group at position 3. It is a beta-adrenergic antagonist used as a antihypertensive, anti-arrhythmia and a sympatholytic agent. It has a role as an anti-arrhythmia drug, an antihypertensive agent, a beta-adrenergic antagonist and a sympatholytic agent. It is a secondary alcohol and a secondary amino compound.


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)(CC(O)=O)C</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)(CC(O)=O)C</smiles> is 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> <smiles>CC(C)NC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6S,7S,8R)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of descarbamoylnovobiocin. It is also related to or classified as organic anion .


The molecule <smiles>C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCC)=C(SCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O</smiles> <smiles>C=1C(=CC=2[C@H](C(=O)O)NC(=O)[C@]3([C@](C4=CC=C(OC=5C(O)=C6OC=7C(Cl)=CC(C[C@]8([H])C(=O)N[C@@](C(N[C@](C(N[C@@]([H])(C(N3)=O)C=9C=C(C(=CC9)O)C2C1O)O)([H])C(=C6)C5)=O)([H])C%10=CC(=CC(=C%10)O)OC%11=CC(=CC=C%11O)C(N%12C=C(COCCOCCOCCOCCN%13C(=O)C(SCCCC)=C(SCCCC)C%13=O)N=N%12)C(=O)N8)=CC7)C(Cl)=C4)([H])O[C@@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%14NC(=O)C)[H])O</smiles> is (1R,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-[4-[2-[2-[2-[2-[3,4-bis(butylsulfanyl)-2,5-dioxopyrrol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-5,15-dichloro-26,31,38,44,47,49,64-heptahydroxy-21,35,54,56,59-pentaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid. It has the role of anticoronaviral agent . It is also related to or classified as oligopeptide  .


The molecule <smiles>C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=C(C=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O</smiles> is a member of the class of dihydrochalcones isolated from the aerial parts of Verbena litoralis and exhibits stimulating the effect of nerve growth factor (NGF). It has a role as a metabolite and a nerve growth factor stimulator. It is a member of dihydrochalcones, a member of resorcinols and an aromatic ether.


The molecule <smiles>C1=C(C(=O)NC(=O)C1=O)[O-]</smiles> is an organic anion that is the conjugate base of 3,6-dihydroxypyridine-2,5-dione, obtained by selective deprotonation of the hydroxy group at positions 2. It is a conjugate base of a 3,6-dihydroxypyridine-2,5-dione.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CNC(=O)CCCC(=O)O)O)O)C(=O)O)O</smiles> is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2 and in which the 9-hydroxy group is substituted by a glutaramido group. It has a role as a hapten. It is a member of N-acetylneuraminic acids, a secondary carboxamide and a member of acetamides.


The molecule <smiles>C=1C2=C(C=CC1/C=C/C=C/C(=O)[O-])OCO2</smiles> <smiles>C=1C2=C(C=CC1/C=C/C=C/C(=O)[O-])OCO2</smiles> is major species at pH 7.3. It is also related to or classified as carboxylic acid anion  .


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


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of alpha-L-fucopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-L-fucose . Its functional parent is N-acetyl-alpha-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide , glycosylglucose derivative .


The molecule <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=C(C=C3)F</smiles> <smiles>CCCNC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CNC(=O)C3=CC=C(C=C3)F</smiles> is (2S,3S,4R)-2-[[[(4-fluorophenyl)-oxomethyl]amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)n1cnc2c1nc[nH]c2=O</smiles> is A deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dITP(4-) . It is also related to or classified as deoxyinosine phosphate , purine 2'-deoxyribonucleoside 5'-triphosphate .


The molecule <smiles>CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5</smiles> is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as a cholecystokinin antagonist, a gastrointestinal drug, an antineoplastic agent and an apoptosis inducer. It is a 1,4-benzodiazepinone and an indolecarboxamide.


The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)OO)O</smiles> is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by hydroperoxy and hydroxy groups respectively (the 5S, 18R-stereoisomer). It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 5(S)-hydroperoxy-18(R)-hydroxy-(6E,8Z,11Z,14Z,16E)-icosapentaenoate.


The molecule <smiles>C1=CC=C(C=C1)CC=O</smiles> is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.


The molecule <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\C)=C\CCC(C)C</smiles> <smiles>CO[C@H]1[C@@H]([C@H](CCC1=O)C(=O)C(F)(F)F)C(\C)=C\CCC(C)C</smiles> is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has the role of angiogenesis inhibitor . Its functional parent is fumagalone .  It is also related to or classified as organofluorine compound  . It is also related to or classified as alicyclic ketone .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC=2C=3OC(=CC(=O)C3C(O)=CC2OC)C4=CC(OC)=C(O)C=C4)CO</smiles> is 3',7-Dimethoxy-4',5,8-trihydroxyflavone 8-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


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


The molecule <smiles>C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCC(=O)O)NC(=O)N2</smiles> is a member of the class of biotins that is biotin sulfoxide with a sulfone group replacing the sulfoxide. It has a role as a metabolite. It is a member of biotins and a sulfone. It derives from a biotin sulfoxide.


The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O</smiles> is a 5'-deoxyribonucleoside in which hypoxanthine is attached to 5-deoxyribofuranose via a beta-N(9)-glycosidic bond. It has a role as a bacterial metabolite. It is a member of inosines and a 5'-deoxyribonucleoside. It derives from an inosine.


The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O</smiles> is the L-enantiomer of N-acetylcitrulline. It is a N-acetylcitrulline and a N-acetyl-L-amino acid. It derives from a L-citrulline. It is a conjugate acid of a N-acetyl-L-citrullinate.


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](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</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)[C@H](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</smiles> is trianion of UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-mannuronic acid arising from deprotonation of carboxylic acid and diphosphate functions. It is also related to or classified as nucleotide-sugar oxoanion .


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)C1=CCCCC1O</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)C1=CCCCC1O</smiles> is the S-(6-hydroxycyclohex-1-ene-1-carbonyl) derivative of coenzyme A. Its functional parent is coenzyme A . It is a conjugate acid of 6-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-sugar having alpha-D-mannuronic acid as the sugar component. It is also related to or classified as UDP-sugar  .


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


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)OC)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 2-methoxy-6-(all-trans-polyprenyl)phenol in which the substituent at position 6 is an all-trans-octaprenyl moiety. It has a role as an Escherichia coli metabolite.


The molecule <smiles>CCCCCCCC(=O)OCC</smiles> is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.


The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)N)O)O)O)O</smiles> is hexanoic acid with four hydroxy groups at C-3, C-4, C-5, C-6, and an amino group at C-2. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 2-amino-2-deoxy-D-gluconate. It is a tautomer of a 2-amino-2-deoxy-D-gluconic acid zwitterion.


The molecule <smiles>C1C[NH2+]1</smiles> <smiles>C1C[NH2+]1</smiles> is aziridinium. It is a conjugate acid of aziridine . It is also related to or classified as azacycloalkane , aziridinium ion .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO</smiles> is (2S,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F</smiles> <smiles>C=1(C=C(N(N1)CC(=O)N2CCC(CC2)C3=NC(=CS3)C=4C[C@@](ON4)(C=5C(=CC=CC5Cl)OS(C)(=O)=O)[H])C(F)F)C(F)F</smiles> is A 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide that has (R)-configuration. It has the role of fungicide . It is also related to or classified as 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide  .


The molecule <smiles>O=C1CCCCCO1</smiles> <smiles>O=C1CCCCCO1</smiles> is A epsilon-lactone that is oxepane substituted by an oxo group at position 2. It is also related to or classified as epsilon-lactone .


The molecule <smiles>CC[C@H](C)C(=O)C(=O)[O-]</smiles> is the conjugate base of (S)-3-methyl-2-oxopentanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (S)-3-methyl-2-oxovaleric acid.


The molecule <smiles>C1C[NH+]=C(N1)NC2=C(C=C(C=C2Cl)N)Cl</smiles> is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine.


The molecule <smiles>C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)CO</smiles> is a natural product found in Juglans sinensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a dihydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>O1C(C(OC(=O)C)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)C</smiles> <smiles>O1C(C(OC(=O)C)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)C)=CC3O)C</smiles> is Quercetin 3-(4''-acetylrhamnoside) 7-rhamnoside. 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@@H](COC2=C(C=C(C=C2)NC(=O)COC)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)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[Te]([O-])([O-])([O-])([O-])[O-]</smiles> is an orthotellurate ion. It is a conjugate base of an orthotellurate(4-). It is a conjugate acid of an orthotellurate(6-).


The molecule <smiles>[H+].C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(CP(=O)([O-])[O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+].[Na+]</smiles> is an organic sodium salt that is the trisodium salt of guanosine 5'-(beta,gamma-methylene)triphosphate. It contains a guanosine 5'-[beta,gamma-methylene]triphosphate(4-).


The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)OC)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by an alpha-hydroxy group at position 3, an alpha-methoxy group at position 11 and a carboxy group at position 28. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits antibacterial and anti-HBV activities. It has a role as a metabolite, an anti-HBV agent, an antibacterial agent and a plant metabolite. It is a hydroxy monocarboxylic acid, an ether and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.


The molecule <smiles>CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C</smiles> is a monoterpenoid indole alkaloid that consists of ajmalan substituted at positions 17 and 21 by hydroxy groups. It is a monoterpenoid indole alkaloid and a hemiaminal. It is a conjugate base of an ajmalinium. It derives from a hydride of an ajmalan.


The molecule <smiles>Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C</smiles> <smiles>Cc1nc2c(nc(=O)[nH]c2=O)n(C[C@H](O)[C@H](O)[C@H](O)CO)c1C</smiles> is the pteridine that is lumazine substituted with methyl groups at C-6 and -7 and with a 1-D-ribityl group on N-8. It has the role of cofactor . It has the role of Escherichia coli metabolite . Its functional parent is ribitol . Its functional parent is lumazine . It is a conjugate acid of 6,7-dimethyl-8-(1-D-ribityl)lumazine(1-) . It is also related to or classified as pteridines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(4R,7S,8S)-5-(cyclopropylmethyl)-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]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1OC(OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is L-fucopyranose 1-phosphate. It has the role of human metabolite . Its functional parent is L-fucopyranose . It is also related to or classified as deoxyaldohexose phosphate .


The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(OS(O)(=O)=O)c(O)c1)c(OS(O)(=O)=O)c2=O</smiles> is A quercetin bissulfate having the sulfo groups at the 3- and 4'-positions. It is a conjugate acid of quercetin-7-olate 3,4'-bissulfate(3-) . It is also related to or classified as quercetin bissulfate , trihydroxyflavone .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N</smiles> is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. It is a monocarboxylic acid amide, a N-acylammonia and a member of acetamides. It is a tautomer of an acetimidic acid.


The molecule <smiles>COC1=C(C=C(C=C1)/C(=C\\C(=O)N2CCOCC2)/C3=CC=C(C=C3)F)OC</smiles> is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organofluorine compound, a tertiary carboxamide and an enamide.


The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)N)[N+](=O)[O-])O</smiles> is a 3-nitrotyrosine comprising D-tyrosine having a nitro group at the 3-position on the phenyl ring. It is a 3-nitrotyrosine, a D-tyrosine derivative and a D-alpha-amino acid. It is an enantiomer of a 3-nitro-L-tyrosine.


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


The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12</smiles> <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12</smiles> is the dimaleate salt of azatadine. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent . It is also related to or classified as maleate salt .


The molecule <smiles>N=1OC(=C(C1C)[N+](=O)[O-])NC(C=2SC(=CC2)C3=CC(=NN3C)C(F)(F)F)=O</smiles> <smiles>N=1OC(=C(C1C)[N+](=O)[O-])NC(C=2SC(=CC2)C3=CC(=NN3C)C(F)(F)F)=O</smiles> is N-(3-Methyl-4-nitro-1,2-oxazol-5-yl)-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as thiophenes , aromatic amide .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a mannooligosaccharide derivative consisting of four D-mannose residues linked sequentially alpha(1->2), alpha(1->2) and alpha(1->3), the reducing-end residue of which is beta-linked to a 5-aminopentyl group


The molecule <smiles>CC(C)C1=C(C=C2[C@H]3CCCC([C@@H]3CC(=O)C2=C1)(C)C)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 member of phenols and a tricyclic diterpenoid.


The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(\\C)/C=C/C(=O)OC)/C=C/C=C(\\C)/C=C/C(=O)O</smiles> is a carotenoic acid that is the 6'-monomethyl ester of 9'-cis-6,6'-diapocarotene-6,6'-dioic acid. It has a role as an antioxidant, an insulin-sensitizing drug, a biological pigment, an anti-inflammatory agent, a food colouring and an apoptosis inducer. It is a carotenoic acid, a dicarboxylic acid monoester and a methyl ester.


The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC(=C(C=C5)Cl)Cl</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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)CCCCCC(O)=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)CCCCCC(O)=O</smiles> is an omega carboxyacyl-CoA that is the S-pimeloyl derivative of coenzyme A. It has the role of metabolite . Its functional parent is coenzyme A . Its functional parent is pimelic acid . It is a conjugate acid of pimeloyl-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA  .


The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CC2=CC=C(S2)S(=O)(=O)N3CCCCC3</smiles> <smiles>CC(=O)NC1=CC=C(C=C1)NC(=O)CC2=CC=C(S2)S(=O)(=O)N3CCCCC3</smiles> is N-(4-acetamidophenyl)-2-[5-(1-piperidinylsulfonyl)-2-thiophenyl]acetamide. It is also related to or classified as anilide  . It is also related to or classified as acetamides .


The molecule <smiles>C1=CC=C(C=C1)C(=O)C/C=C/C(=O)C(=O)[O-]</smiles> is a dioxo monocarboxylic acid anion that is the conjugate base of 2,6-dioxo-6-phenylhexa-3-enoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of a 2,6-dioxo-6-phenylhexa-3-enoic acid. It is a tautomer of a 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate.


The molecule <smiles>CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)O</smiles> is an oxylipin that is [(1S)-3-oxocyclopentyl]acetic acid substituted by a (2Z)-pent-2-en-1-yl group at position 2 on the cyclopentanone ring. It has a role as a member of jasmonates and a plant metabolite. It is an oxo carboxylic acid and an oxylipin. It is a conjugate acid of a (+)-7-isojasmonate.


The molecule <smiles>C[C@@H]1C(C2=C(C3=C4C(=C2O1)C(=CC(=O)C4=C(C(=C3O)OC)O)C)[O-])(C)C</smiles> is a phenolate anion obtained by deprotonation of the 4-hydroxy group of deoxyherqueinone. It is the major microspecies at pH 7.3. It has a role as an antibacterial agent and a fungal metabolite. It is a conjugate base of a deoxyherqueinone.


The molecule <smiles>OCCCCCC([O-])=O</smiles> <smiles>OCCCCCC([O-])=O</smiles> is A hydroxy fatty acid anion and the conjugate base of 6-hydroxyhexanoic acid, formed by deprotonation of the carboxylic acid group. Its functional parent is hexanoate . It is also related to or classified as omega-hydroxy-medium-chain fatty acid anion  .


The molecule <smiles>C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@H]1OC(CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 3,4-didehydro-2,6-dideoxy-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CC(C(CCCCCC(=O)O)N)N</smiles> is an amino fatty acid carrying amino substituents at positions 7 and 8. Some of its isomers are naturally occurring intermediates of biotin synthesis, and targets of antimicrobial and herbicide development. It is an amino monocarboxylic acid and an amino fatty acid. It derives from a nonanoic acid. It is a conjugate base of a 7,8-diaminononanoate cation. It is a conjugate acid of a 7,8-diaminononanoate.


The molecule <smiles>CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-monophosphate having 2-methyladenine as the nucleobase. It has a role as a metabolite. It derives from an adenosine 5'-monophosphate.


The molecule <smiles>COC1=CC(=CC(=C1OC)O)[C@@H]2CCC3=C(O2)C(=C(C=C3C4=CC(=C(C5=C4CC[C@H](O5)C6=CC(=C(C(=C6)OC)OC)OC)O)OC)OC)O</smiles> is a biflavonoid obtained by coupling of 8,3'-dihydroxy-7,4',5'-trimethoxyflavan and 8-hydroxy-7,3',4',5'-tetramethoxyflavan resulting in a bond between C-5 positions of the two chromene rings. Isolated from Muntingia calabura, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavan, a polyphenol, a methoxyflavan and a ring assembly.


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


The molecule <smiles>CC1(C2=CC3=[N+](CCCC3=CC2=CC4=C1C=C(C=C4)N(C)C)CCCC(=O)O)C.[O-]Cl(=O)(=O)=O</smiles> is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 610-2(1+).


The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> <smiles>C1CC1C#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7R,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)C(=O)C4=CC(=CC=C4)F)[C@@H](C)CO</smiles> is N-[[(2S,3S)-8-(1-cyclohexenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-fluoro-N-methylbenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> <smiles>CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@H]2CO)C3=CC=C(C=C3)C#CC4=CC=CC=N4</smiles> is [(8R,9S,10S)-6-ethylsulfonyl-9-[4-[2-(2-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)COC)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)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(4R,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]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CN1CCCC1C2=C3C(=C(C(=C2O)OC)O)C(=O)C=C(O3)C4=CC=C(C=C4)O</smiles> is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 6 and a 1-methylpyrrolidin-2-yl group at position 8. It has a role as a plant metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a member of pyrrolidines and an alkaloid.


The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is an N-acylsphinganine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid. It is a tautomer of a N-hexadecanoylsphinganine-1-phosphoethanolamine zwitterion.


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)NCCCCCC(=O)O</smiles> is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organobromine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.


The molecule <smiles>CS(O)(=O)=O.CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O</smiles> <smiles>CS(O)(=O)=O.CCCCc1ncc(\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O</smiles> is eprosartan methanesulfonate. It has the role of antihypertensive agent . It is also related to or classified as methanesulfonate salt .


The molecule <smiles>N#CC1=CC(F)=CC(OC2=CC=C(C3=C2CC(F)(F)C3O)S(=O)(=O)C)=C1</smiles> <smiles>N#CC1=CC(F)=CC(OC2=CC=C(C3=C2CC(F)(F)C3O)S(=O)(=O)C)=C1</smiles> is pT-2385 is a selective HIF-2a inhibitor with a Ki of less than 50 nM. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(=O)([C@@H](N)C=1C=C(C=C(C1)O)O)O</smiles> <smiles>C(=O)([C@@H](N)C=1C=C(C=C(C1)O)O)O</smiles> is A glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups. Its functional parent is L-alpha-phenylglycine . It is also related to or classified as resorcinols , non-proteinogenic L-alpha-amino acid .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C</smiles> is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It is a mineralocorticoid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. It derives from a progesterone.


The molecule <smiles>C1=CC(=CC=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.


The molecule <smiles>CC(C)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of leucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a leucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-leucine. It is an enantiomer of a D-leucinate.


The molecule <smiles>O=C(NC(C(=O)NC1=NC(=CS1)C=2N=C(C=CC2)N3CC(OC(C)C3)C)COC)C=4C=CN(C4)S(=O)(=O)C</smiles> <smiles>O=C(NC(C(=O)NC1=NC(=CS1)C=2N=C(C=CC2)N3CC(OC(C)C3)C)COC)C=4C=CN(C4)S(=O)(=O)C</smiles> is fHD-286 is a selective, oral inhibitor of SMARCA4/SMARCA2 ATPase (BRG1 and BRM) inhibitor. FHD-286 has the potential for the research of BAF (BRG1/BRM-associated factor)-related disorders such as acute myeloid leukemia. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5R,6R,9S)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCC/C=C/C=C/C(C/C=C/C=C/C(=O)O)O</smiles> is a polyunsaturated fatty acid that is hexadeca-2,4,8,10-tetraenoic acid substituted by a hydroxy group at position 7. All 4 double bonds have E- (trans-) geometry. It is a long-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid.


The molecule <smiles>CCCCCCCC(=O)N</smiles> is a fatty amide resulting from the formal condensation of octanoic acid with ammonia. It is a primary carboxamide and a primary fatty amide. It derives from an octanoic acid.


The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of a pseudaminate.


The molecule <smiles>CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O</smiles> <smiles>CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O</smiles> is olmesartan. It has the role of antihypertensive agent . It has the role of angiotensin receptor antagonist . It is also related to or classified as biphenylyltetrazole .


The molecule <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=CC=C4)[N+](=O)[O-]</smiles> <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=CC(=CC=C4)[N+](=O)[O-]</smiles> is 2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(3-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>OC(=O)c1ccccc1-c1ccccc1C([O-])=O</smiles> <smiles>OC(=O)c1ccccc1-c1ccccc1C([O-])=O</smiles> is diphenate(1-). It is a conjugate acid of diphenate(2-) . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-39404. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC(=O)[O-])O</smiles> is a hydroxy fatty acid anion that is the conjugate base of 3-hydroxybutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 3-hydroxybutyric acid.


The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1[C@@H](CC[C@@]2(CCl)O)OC(=O)/C(=C/C)/C)COC(=O)C)OC(=O)C)C)C)C3=CC(=O)OC3</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, an organochlorine compound, a tertiary alcohol and a carbobicyclic compound. It derives from a tiglic acid.


The molecule <smiles>CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C</smiles> is a member of the class of 7-hydroxyisoflavones that is 2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor.