mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNC(=O)[C@@]1(O)C(=O)n2c(-c3[nH]c4ccc(Cl)cc4c13)c(OC)c1cc(Cl)ccc21</smiles> is an organic heteropentacyclic compound that is 7,12-dihydro-6H-pyrido[1,2-a:3,4-b']diindole substituted by chloro groups at positions 2 and 9, a hydroxy group at position 7, a methoxy group at position 13, a N-methyl carbamyl group at position 7 and an oxo group at position 6 (the 7R stereoisomer). It is isolated from the culture broth of Streptomyces uncialis and exhibits cytotoxicity against human breast cancer MCF- cells. It has the role of antineoplastic agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as lactam . It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as organic heteropentacyclic compound, cladoniamide.
The molecule <smiles>C1=C(C=C(C=C1O)O)CC(=O)O</smiles> is a monocarboxylic acid that is phenylacetic acid carrying two hydroxy substituents at positions 3 and 5 on the benzene ring. It has a role as a drug metabolite. It is a monocarboxylic acid, a member of resorcinols and a member of phenylacetic acids. It derives from a phenylacetic acid.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(C[C@@H](O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional hydroxy group at the 15beta-position. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 15beta-hydroxy steroid.
The molecule <smiles>[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccc(O)cc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CCC/C=C\\C/C=C\\CCCCCCCC(=O)O</smiles> is a hexadecadienoic acid in which the two double bonds are located at positions 9 and 12 (the 9Z,12Z-isomer). It has a role as a plant metabolite. It is a conjugate acid of a (9Z,12Z)-hexadecadienoate.
The molecule <smiles>C1CCC(CC1)O</smiles> is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has a role as a solvent. It is a secondary alcohol and a member of cyclohexanols.
The molecule <smiles>[H][C@@]12Cc3c(C)coc3C(=O)[C@@]1(C)CCC=C2C</smiles> is A sesquiterpenoid that is 4,4a,7,8,8a,9-hexahydronaphtho[2,3-b]furan  substituted by methyl groups at positions 3, 5 and 8a and an oxo group at position 9 (the 4aS,8aS stereoisomer). It is isolated from the methanol extract of the whole plant of Chloranthus japonicus and acts as a chitin synthase inhibitor. CJ-01 also shows antifungal activity against various human and phytophathogenic fungi. It has the role of metabolite. It has the role of antifungal agent. It has the role of EC 2.4.1.16 (chitin synthase) inhibitor.     It is also related to or classified as enone . It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic terpene ketone, cyclic ether, aromatic ketone.
The molecule <smiles>CC(C1=CC=C(C=C1)O)O</smiles> is a member of the class of phenols that is phenol substituted by a 1-hydroxyethyl group at position 4. It has a role as a mouse metabolite. It is a member of phenols and a member of benzyl alcohols.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NCCCC[C@@H](C(=O)O)N)O)O)O)N</smiles> is an L-lysine derivative that is the phosphoramidate obtained by formal condensation of the phosphate group of AMP with the side-chain amino group of L-lysine. It has a role as a Mycoplasma genitalium metabolite. It is a L-lysine derivative, a nucleotide-amino acid and an organic phosphoramidate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[H][C@]12CC(=O)O[C@@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccccc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>COC1=CC=CC=C1OS(=O)(=O)O</smiles> is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate and a monomethoxybenzene. It derives from a catechol. It is a conjugate acid of a guaiacol sulfate(1-).
The molecule <smiles>CO[C@H]1[C@H](O[C@@H]2OC=C([C@H]3[C@@H]4O[C@@H]4[C@]4(OC(=O)C(=C4)C(=O)c4ccc(OC)c(O)c4)[C@@H]23)C(=O)OC)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an unusual iridoid monoterpenoid isolated from the leaves of Morinda citrifolia. It exhibits significant inhibition of UVB-induced Activator Protein-1 (AP-1) activity in cell cultures. It has the role of metabolite. It has the role of AP-1 antagonist. It is also related to or classified as beta-D-glucoside . It is also related to or classified as methyl ester . It is also related to or classified as epoxide . It is also related to or classified as phenols .  It is also related to or classified as gamma-lactone .   It is also related to or classified as enone . It is also related to or classified as aromatic ether, oxaspiro compound, iridoid monoterpenoid, aromatic ketone.
The molecule <smiles>C[C@@H](C(=O)N[C@](C)(C#N)C(C)C)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the stereoisomer of N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide obtained by formal condensation of the carboxy group of (S)-2-(2,4-dichlorophenoxy)propanoic acid with the amino group of (S)-2-amino-2,3-dimethylbutanenitrile. It is an enantiomer of a (R,R)-fenoxanil.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H]1O</smiles> is an amino tetrasaccharide comprising beta-D-glucose at the reducing end with a beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-glucosyl group attached at the 4-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O</smiles> is an indole alkaloid. It has a role as an antiparkinson drug, a hormone antagonist, a dopamine agonist and an antidyskinesia agent. It derives from a hydride of an ergotaman.
The molecule <smiles>[H][C@@]12CC(=O)O[C@]1(C)C[C@](C)(CCCCCCCCCCCCc1ccccc1)OO2</smiles> is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has the role of metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterobicyclic compound.
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@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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)O)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[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)O)NC(=O)C)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a branched undecasaccharide derivative consisting of a heptasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker cetuximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while the fucose residue may be absent. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker infliximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while one or both of the fucose and terminal galactose residues may be absent. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
The molecule <smiles>[H][C@@]1(C[C@@H](OC1=O)\C=C\CC\C=C/C\C=C/CCCCC)[C@](O)(CC(=O)O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A carboxylic ester obtained by the formal condensation of the 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z,8Z)-tetradeca-1,5,8-trien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has the role of metabolite. It has the role of antifungal agent. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. Its functional parent is pentaric acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as butan-4-olide, tetracarboxylic acid.
The molecule <smiles>C1COCCN1CC2CN(C(=O)O2)N</smiles> is a member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone, a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has a role as a xenobiotic metabolite and a marine xenobiotic metabolite. It is an oxazolidinone and a member of morpholines.
The molecule <smiles>C1C[C@H]([C@H]2[C@@H]([C@@H]1CC(=O)C(=O)[O-])O2)O</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-[(1R,2S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]pyruvic acid.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a triterpenoid saponin that is 28-O-beta-D-glucopyranosyl derivative of 23-hydroxyursolic acid. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from a 23-hydroxyursolic acid. It derives from a hydride of an ursane.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage. It has the role of epitope. Its functional parent is N-acetyl-beta-D-glucosamine. Its functional parent is alpha-D-galactose. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>CCC(C)\C=C(C)\C=C/C(O)C(C)(O)C(=O)NCC(=O)NC([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O)cc1)C(C)C</smiles> is Mirabamide C. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>C(CN)[C@H](C[C@@H](C(=O)O)N)O</smiles> is a 4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer). It is a conjugate base of a (4R)-4-hydroxy-L-lysine(1+).
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanyl, L-asparagyl, L-glutamyl, and L-serine residues joined in sequence. It has a role as a metabolite. It derives from a L-alanine, a L-asparagine, a L-glutamine and a L-serine.
The molecule <smiles>[H][C@@]1(C[C@@H](OC1=O)\C=C\CC\C=C/CCCCCCCC)[C@](O)(CC(=O)O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is A carboxylic ester obtained by the formal condensation of 4-carboxy group of (2R)-2-hydroxy-2-{(3R,5R)-2-oxo-5-[(1E,5Z)-tetradeca-1,5-dien-1-yl]tetrahydrofuran-3-yl}butanedioic acid with the hydroxy group of 3-carboxy-2,3-dideoxy-L-threo-pentaric acid. It is a fungal metabolite that acts as an inhibitor of geranylgeranyltransferase type I(GGTase I) of pathogenic fungal species. It has the role of metabolite. It has the role of antifungal agent. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. Its functional parent is pentaric acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as butan-4-olide, tetracarboxylic acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O</smiles> is a carbohydrate-containing antibiotic, an anthracycline antibiotic, an aureolic acid and a secondary alpha-hydroxy ketone. It has a role as an antineoplastic agent, an EC 2.7.7.6 (RNA polymerase) inhibitor and a metabolite.
The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCC[C@H](C=C1)O)C)C)CC(C)C</smiles> is Amiaspochalasin E. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC(=O)[C@@]34[H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholestane having an additional oxo group at the 15-position. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 15-oxo steroid.
The molecule <smiles>C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O)C)O)C</smiles> is an oxysterol that is (24S,25)-epoxycholesterol bearing a hydroxy substituent at the 7alpha-position. It is a cholestanoid, a 7alpha-hydroxy steroid, a 3beta-sterol, an oxysterol, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid.
The molecule <smiles>CCC(C)\C=C(C)\C=C/C(O)C(C)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O)cc1)C(C)C</smiles> is Mirabamide H. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/COC(=O)C2=CC=CC=C2)O</smiles> is a benzoate ester obtained by the formal condensation of coniferol with benzoic acid. It has a role as an antifeedant, an allelochemical and a plant metabolite. It is a benzoate ester and a member of guaiacols. It derives from a coniferol.
The molecule <smiles>CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F</smiles> is an organofluorine compound and antineoplastic agent, used as its mesylate salt in treatment of metastatic melanoma. It has a role as an antineoplastic agent, a B-Raf inhibitor and an anticoronaviral agent. It is a sulfonamide, an organofluorine compound, a member of 1,3-thiazoles and an aminopyrimidine.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)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)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)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)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a branched decasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue, a beta-D-glucose residue, two further beta-D-mannose residues, a further alpha-D-rhamnose residue and a further beta-D-glucose residue (at the reducing end), connected sequentially by a (1->2) and seven (1->3) linkages, to the mannose residue located three residues from the reducing-end glucose is also connected another alpha-D-mannnose residue via a (1->2) linkage.
The molecule <smiles>[H][C@@]12CCCN1C(=O)c1ccccc1-n1c2nc2ccc(OC)cc2c1=O</smiles> is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has the role of metabolite. It has the role of EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor. It has the role of Aspergillus metabolite. It is also related to or classified as alkaloid . It is also related to or classified as lactam . It is also related to or classified as aromatic ether, organic heteropentacyclic compound.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])C(=O)OCCO</smiles> is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(ethylene terephthalate) polymer. It is a conjugate base of a poly(ethylene terephthalate) polymer.
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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide composed of the linear tetrasaccharide alpha-Fuc-(1->2)-alpha-Fuc-(1->3)-beta-GalNAc-(1->4)-beta-GlcNAc having an alpha-Fuc-(1->2)-alpha-Fuc moiety attached at the 3-position of the terminal beta-GlcNAc. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has the role of human blood serum metabolite. Its functional parent is octadecanoic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine . It is also related to or classified as lysophosphatidylethanolamine 18:0 .
The molecule <smiles>CCC(C)\C=C(C)\C=C/C(O)C(C)(O)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O)cc1)C(C)C</smiles> is Mirabamide G. It has the role of metabolite. It is also related to or classified as polypeptide .
The molecule <smiles>C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is an anthocyanidin 3-O-sophoroside derived from pelargonidin It has a role as a plant metabolite, a mouse metabolite and a rat metabolite. It derives from a pelargonidin.
The molecule <smiles>[H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2</smiles> is A triterpene glycoside that consists of cimigenol attached to a beta-D-glucopyranosyl-(1->2)-beta-D-xylopyranosyl moiety at position 3 via a beta-glycosidic linkage (the 23R,24S stereoisomer). It is isolated from the aerial parts of Cimicifuga foetida and exhibits significant immunosuppressive effect. It has the role of immunosuppressive agent. It has the role of plant metabolite. Its functional parent is cimigenol. It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, oxacycle, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)OS(=O)(=O)O</smiles> is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.
The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40418. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is an alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc which has beta-configuration at the epimeric hydroxy group. It is also related to or classified as alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-GlcNAc .
The molecule <smiles>CCC(C)\C=C(C)\C=C/C(O)C(C)C(=O)NCC(=O)N\C(=C/C)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(N)=O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@@H](Cl)CCN2C(=O)[C@H](NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](COC)NC1=O)[C@H](OC)c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1)C(C)C</smiles> is Mirabamide F. It has the role of metabolite. It is also related to or classified as organic molecular entity.
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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)NC(=O)C)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is an amino nonasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected by (2->6), (1->4), (1->3), (1->4), (1->3), (1->4) and (1->3) linkages respectively, to the reducing-end and proximal N-acetyl-beta-D-glucosaminyl residues of which are also (1->3)-linked alpha-L-fucosyl residues. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.