mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(C[C@]2([H])[C@]3(CC[N@+]2(C)C[C@@H]1CC)C([O-])=Nc1ccccc31)C(=C/OC)\C(=O)OC</smiles> is Macrophyllionium. It has the role of metabolite. It is also related to or classified as indolizines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#32-CoA; major species at pH 7.3. It is a conjugate base of an oscr#32-CoA.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C(=CNC3=C(C=C(C=C3)SC#N)OC)C(=N2)C</smiles> is thiocyanic acid [3-methoxy-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4-pyrazolylidene]methylamino]phenyl] ester. It is also related to or classified as aromatic ether, substituted aniline.
The molecule <smiles>CC(C)=CCCC1(C)OC1C=O</smiles> is an epoxide resulting from the formal epoxidation of the double bond between positions 2 and 3 of geranial. Its functional parent is geranial. It is also related to or classified as aldehyde . It is also related to or classified as epoxide .
The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin S. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC(C)C1=C(C(=O)C2=C(C1=O)[C@@H](C=C3[C@@]2(CCCC3(C)C)C)OC(=O)C)OC</smiles> is an abietane diterpenoid that is the acetate ester of 12-methyl-5-dehydrohorminone. Isolated from the roots of Salvia multicaulis, it exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is an abietane diterpenoid, an enol ether, an acetate ester and a member of p-quinones. It derives from a 12-methyl-5-dehydrohorminone.
The molecule <smiles>O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C(O)C(=C3)OC)/C=C/C4=CC=CC=C4</smiles> is Hancockiamide B. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>NC1=NC2=NC=C(N=C2C(=O)N1)[C@H](O)[C@@H](O)CO</smiles> is A neopterin that has 1S,2S-configuration. It is also related to or classified as neopterin .
The molecule <smiles>CCOC(=O)N1CC(O)CC1C(O)=O</smiles> is A 4-hydroxyproline substituted at N-1 by an ethoxycarbonyl group. It has the role of metabolite. Its functional parent is 4-hydroxyproline. It is also related to or classified as hydroxyproline.
The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin A. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=C(C2=C(N1)N=C(NC2=O)N)C(=[NH2+])N</smiles> is a carboxamidinium ion that is the conjugate acid of 7-formamidino-7-deazaguanine, arising from selective protonation of the imino nitrogen; major species at pH 7.3. It is a conjugate acid of a 7-formamidino-7-deazaguanine.
The molecule <smiles>[Ir+3]</smiles> is iridium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as iridium molecular entity.
The molecule <smiles>CCCCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(OC=C2)C</smiles> is 4-[[(2-methyl-3-furanyl)-oxomethyl]amino]benzoic acid butyl ester. It is also related to or classified as furans, aromatic amide.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->5)-beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin V. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C([C@@H](C(=O)O)N)OP(=O)(O)OCC(CO)O</smiles> is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-).
The molecule <smiles>C(CC(=O)NO)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of glutamine hydroxamate; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.
The molecule <smiles>COCCOC(C)C(O)=O</smiles> is A monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has the role of metabolite.  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin B. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is a polypeptide in which the epsilon-amino group of each L-lysine residue in poly-L-lysine is substituted with a benzylpenicilloyl group. It derives from a poly(L-lysine) macromolecule.
The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@@H]1O)CO</smiles> is an L-xylofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-xylofuranose .
The molecule <smiles>CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C</smiles> is 4-[[[5-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexan-2-yl]amino]-oxomethyl]-1H-imidazol-4-yl]-oxomethyl]amino]benzoic acid ethyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as aromatic amide.
The molecule <smiles>COCCOCCC(O)=O</smiles> is A monocarboxylic acid that is propanoic acid substituted at C-3 by a 2-methoxyethoxy group. It has the role of metabolite.  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin F. It has the role of metabolite. It is also related to or classified as anthraquinone.
The molecule <smiles>CC1=CC(=C2C3=C1OCC(C3OC4=C(C2=O)C(=C(C=C4)CC=C(C)C)O)C(C)(C)O)O</smiles> is an organic heterotetracyclic compound that is 1,12a-dihydrochromeno[4,5-bc][1]benzoxepin-7(2H)-one substituted by a hydroxy group at position 8, a 2-hydroxypropan-2-yl group at position 1, a methyl group at position 4 and a prenyl group at position 9. Isolated from Aspergillus, it exhibits inhibitory activity against hepatitis C protease. It has a role as a hepatitis C protease inhibitor and an Aspergillus metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol, a cyclic ether and a tertiary alcohol.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin D. It has the role of metabolite. It is also related to or classified as anthraquinone.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. It is a beta-D-glucoside, a glycosyloxyflavone, a malonate ester and a trihydroxyflavone. It derives from a luteolin.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@@]([C@H]4C([O-])=O)([C@@H](C(C)C)C)C)C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as glycoside . It is also related to or classified as carboxylic acid anion . It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCCN12</smiles> is Cannabisativine. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has the role of hormone. It has the role of metabolite. It is also related to or classified as terpene ketone.
The molecule <smiles>Cc1cc(O)c2c(C[C@@H](O)C3=C2C(=O)c2c(O)ccc(O)c2C3=O)c1</smiles> is Landomycinone. It has the role of metabolite. It is also related to or classified as anthraquinone.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)O)O)O</smiles> is an amino tetrasaccharide that is 2-acetamido-3-O-(2-acetamido-beta-D-glucopyranosyl)-2-deoxy-alpha-D-galactopyranose in which the 2-acetamido-beta-D-glucopyranosyl moiety has been glycosylated at positions 3 and 4 by alpha-L-fucosyl and beta-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
The molecule <smiles>C\C=C\C(=O)C1=C(C)C=CCC1(C)C</smiles> is A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has the role of volatile oil component. It has the role of fragrance. It has the role of plant metabolite.   It is also related to or classified as enone . It is also related to or classified as cyclic monoterpene ketone, apo carotenoid monoterpenoid.
The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin U. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)/C)C</smiles> is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5,7, 3' and 4', a geranyl group at position 2' and a 2-hydroxy-3-methylbut-3-en-1yl group at position 6. Isolated from Macaranga tanarius, it exhibits radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a tetrahydroxyflavanone, a secondary alcohol and a member of 4'-hydroxyflavanones.
The molecule <smiles>CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1</smiles> is 2,2-bis(4-hydroxyphenyl)propan-1-ol.  It is also related to or classified as propan-1-ols . It is also related to or classified as bisphenol.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC=CC=C3C=NNC(=O)C4=CC(=CC=C4)F</smiles> is 1,3-benzodioxole-5-carboxylic acid [2-[[[(3-fluorophenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A dipeptide that is the N-acetyl derivative of carnosine. It has the role of metabolite. Its functional parent is carnosine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]1(C[C@@H](O)[C@H](O[C@@]2([H])C[C@@]([H])(O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin T. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSC(=O)C</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(acetylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and a thioester.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of beta-D-glucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is alpha-D-galactose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1</smiles> is A organochlorine compound that is  4,4'-dichlorodiphenylmethane in which one of the methylene hydrogens is replaced by a hydroxymethyl group. It has the role of xenobiotic metabolite. Its functional parent is 4,4'-dichlorodiphenylmethane. It is also related to or classified as primary alcohol . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 4-(3-methylbut-2-enyl)-L-abrine. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin M. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Br</smiles> is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups. It is an organobromine compound and a C-nitro compound.
The molecule <smiles>C1=CC(=CC=C1C=C(C#N)C(=O)NCCCN2C=CN=C2)[N+](=O)[O-]</smiles> is 2-cyano-N-[3-(1-imidazolyl)propyl]-3-(4-nitrophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c2ccc(O)c(OC)c2)ccc1O</smiles> is A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2S,3R,4R-diastereomer). It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as oxolanes, aromatic ether.
The molecule <smiles>[H][C@@]1(CC[C@@H](O[C@H]1C)O[C@]1([H])C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1C[C@@H](O)[C@]([H])(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1</smiles> is Landomycin W. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC(=O)[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-2-amino-3-oxobutanoic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid.
The molecule <smiles>CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=CC=C(C=C4)Br</smiles> is 4-bromo-N-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>COc1cc(C[C@@H]2CO[C@H]([C@@H]2CO)c2ccc(O)c(OC)c2)ccc1O</smiles> is A lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer). It is also related to or classified as lignan .  It is also related to or classified as phenols . It is also related to or classified as oxolanes.
The molecule <smiles>[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1</smiles> is Landomycin Q. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1CC(=O)NC1C(=O)[O-]</smiles> is the conjugate base of 5-oxoproline. It has a role as a human metabolite. It is a conjugate base of a 5-oxoproline.
The molecule <smiles>CN(C)c1ccc(cc1)\N=N\c1ccccc1C(O)=O</smiles> is an azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group. It has the role of dye. It is a conjugate acid of methyl red(1-). It is also related to or classified as azobenzenes . It is also related to or classified as monocarboxylic acid, tertiary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2COC(=O)CC(O)=O)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has the role of metabolite. Its functional parent is lyciumoside IV. It is also related to or classified as disaccharide derivative, diterpene glycoside.
The molecule <smiles>[H][C@]1(C[C@@H](O[C@H](C)[C@H]1O)O[C@@]1([H])[C@H](O)C[C@@H](O[C@@H]1C)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12)O[C@H]1CC[C@H](O)[C@H](C)O1</smiles> is Landomycin P. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)F</smiles> is an acyl fluoride with phenylmethanesulfonyl as the acyl group. It has a role as a serine proteinase inhibitor. It derives from a phenylmethanesulfonic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has the role of metabolite. Its functional parent is lyciumoside IV. It is also related to or classified as disaccharide derivative, diterpene glycoside.
The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin O. It has the role of metabolite. It is also related to or classified as angucycline .
The molecule <smiles>CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)O)N</smiles> is a tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively. It is a member of catechols and a L-tyrosine derivative. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine zwitterion.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>[H][C@@]1(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O[C@H](C[C@H]1O)Oc1ccc(O)c2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12</smiles> is Landomycin R. It has the role of metabolite. It is also related to or classified as angucycline .
The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC(C)C</smiles> is (E)-3,7,11,15-tetramethylhexadec-2-en-1-yl diphosphate in which both stereocentres have (R)-configuration. It derives from a phytol. It is a conjugate acid of a phytyl diphosphate(3-).
The molecule <smiles>O[C@@H]1[C@H](C(O[C@@H]([C@@H]1O)COS([O-])(=O)=O)O)NC(C)=O</smiles> is N-acetyl-D-6-sulfogalactosamine(1-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CCOC1=C(C=CC(=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OS(=O)(=O)C4=CC=CC=C4</smiles> is benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester .
The molecule <smiles>CC(=O)C=C=C1C(C)(C)CC(CC1(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O</smiles> is 4-[4-(beta-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-3-Buten-2-one. It is also related to or classified as allenes . It is also related to or classified as terpene glycoside.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@](C)(CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has the role of metabolite. It is also related to or classified as disaccharide derivative, diterpene glycoside.
The molecule <smiles>Cc1cc(O)c2c3C(=O)c4c(O)ccc(O)c4C(=O)c3ccc2c1</smiles> is 5,6-anhydrolandomycinone. It has the role of metabolite. It is also related to or classified as angucycline .