mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-fluoro-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H+].CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC</smiles> is an organic cation obtained by protonation of osimertinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an osimertinib.
The molecule <smiles>CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C</smiles> is a member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is a dicarboximide, a dichlorobenzene, an oxazolidinone and an olefinic compound.
The molecule <smiles>C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N)S(=O)(=O)O</smiles> is a 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively. It is a member of pyrazoles, a monocarboxylic acid, a sulfonic acid and an amino acid. It derives from an antipyrine.
The molecule <smiles>CCC(=O)NC[C@H]1[C@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-39365. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is A beta-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. It is also related to or classified as beta-D-Xylp-(1->6)-D-Glcp .
The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCC/C=C\CCCCCCC)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 E2. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O</smiles> is a dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-threonine.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is perfluorinated undecanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from an undecanoic acid.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that consists of 4Z,6E,10Z-hexadecatrienoic acid bearing an additional 8R-hydroxy substituent. It has a role as a metabolite. It is a hydroxy polyunsaturated fatty acid and a long-chain fatty acid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O)C2</smiles> is diginatigenin. It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 12beta-hydroxy steroid, 14beta-hydroxy steroid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C(O)=C3C(OC(CC3=O)C4=CC=CC=C4)=C2)C)CO</smiles> is Strobopinin 7-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@@H]([C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2)co1</smiles> is methanofuran. It is a conjugate acid of methanofuranate(4-). It is also related to or classified as furans.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A C21-steroid that is 5beta-pregnane with oxo groups at positions 3 and 20. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3-oxo-5beta-steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> 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> is major microspecies at pH 7.3. It is also related to or classified as homocysteine derivative.