mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO</smiles> is A member of the class of phosphocholines that is the choline ester of sn-glycero-3-phosphate. It is one of the major osmolyte in the renal medullary cells. It has the role of parasympatholytic. It has the role of neuroprotective agent. 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. It is also related to or classified as sn-glycerol 3-phosphates, phosphocholines.
The molecule <smiles>COC(=O)C1=CC=CC=C1</smiles> is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester.
The molecule <smiles>CC(=O)OP(=O)(O)O</smiles> is an acyl monophosphate in which the acyl group specified is acetyl. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of an acetyl phosphate(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)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)C(=O)[O-])O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a carbohydrate acid derivative anion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of alpha-L-rhamnopyranose having a beta-anthropyranosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of cis-4-coumaric acid; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a cis-4-coumaric acid.
The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)OC</smiles> is a member of the family of mitomycins that exhibits antibiotic and antitumour properties. It has a role as an antimicrobial agent and an antineoplastic agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin B(1-).
The molecule <smiles>ClC1=C(OC)C(C2=C3C(=O)C=4C(=O)C5=C(O)C=C(O)C=C5C(C4C(C3=CC(=C2)OC)=O)(C)C)=C(C)C=C1OC</smiles> is Naphthacemycin A11. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](COP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is A phosphate-linked oligosaccharide analogue consisting of three N-acetyl-alpha-D-mannosamine units joined by (1->6)-phosphodiester linkages. It is also related to or classified as phosphate-linked oligosaccharide analogue.
The molecule <smiles>[115Sn]</smiles> is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2. It is also related to or classified as tin atom .
The molecule <smiles>[N@+]1([C@]2(C[C@H](OC(C(C3=CC=CC=C3)(C4=CC=CC=C4)O)=O)C[C@@]1(CC2)[H])[H])(CCF)C</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has the role of muscarinic antagonist. It has the role of anti-asthmatic drug. It has the role of antispasmodic drug. It is also related to or classified as tertiary alcohol . It is also related to or classified as carboxylic ester . It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organofluorine compound . It is also related to or classified as azabicycloalkane.
The molecule <smiles>CC(=O)/C=C/C1=CC=C(C=C1)O</smiles> is an enone in which a 4-hydroxyphenyl group is attached to the beta-carbon atom of but-3-en-2-one. It is a member of phenols and an enone.
The molecule <smiles>C1=CC=C(C=C1)C(C#N)N</smiles> is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a nitrile and a primary amino compound. It derives from a phenylacetonitrile.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)COP(=O)(O)O)O)O)O)O</smiles> is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-).
The molecule <smiles>N=1N(C(=CC1C(C)(C)C)NC(=O)NC=2C(=C(C=CC2)Cl)Cl)C3=CC=C4CN[C@@H](CC4=C3)C(O)=O</smiles> is A member of the class of phenylureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-[(3S)-3-carboxy-1,2,3,4-tetrahydroisoquinolin-6-yl]-1H-pyrazol-5-yl substituent, while the other bears a 2,3-dichlorophenyl group.  It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylureas, isoquinolines, pyrazoles, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC[C@@H](O)COP(O)(O)=O</smiles> is an sn-glycerol 3-phosphate having unsubstituted hydroxy groups. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is glycerol. It is a conjugate acid of sn-glycerol 3-phosphate(2-). It is also related to or classified as glycerol 1-phosphate . It is also related to or classified as sn-glycerol 3-phosphates.
The molecule <smiles>[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O</smiles> is an organic sodium salt that is the disodium salt of cromoglycic acid. It has the role of anti-asthmatic drug. It has the role of drug allergen. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C</smiles> is a member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has a role as an antioxidant and a food additive. It derives from a phenol.
The molecule <smiles>CC1=C(C(=C(C=C1)O)O)CC[C@H]2[C@@H]3CCC(=O)[C@]3(CCC2=O)C</smiles> is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O)[O-]</smiles> is a monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is a methoxybenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-hydroxy-4-methoxybenzoic acid.
The molecule <smiles>C(C(=O)[O-])(F)F</smiles> is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid. It is a monocarboxylic acid anion and an organofluorine compound. It derives from an acetate. It is a conjugate base of a difluoroacetic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(O)(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@@H]1O</smiles> is A phosphate-linked oligosaccharide analogue consisting of two N-acetyl-alpha-D-mannosamine units joined by a (1->6)-phosphodiester linkage. It is also related to or classified as phosphate-linked oligosaccharide analogue.
The molecule <smiles>C1(=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C</smiles> is A glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has the role of plant metabolite. Its functional parent is glycitin. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as acetate ester . It is also related to or classified as hydroxyisoflavone, methoxyisoflavone, O-acyl carbohydrate, monosaccharide derivative, glycosyloxyisoflavone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)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]-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>COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O</smiles> is a member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has a role as a phytoalexin and a plant metabolite. It is a member of pterocarpans, a tertiary alcohol and an aromatic ether. It derives from a (+)-6a-hydroxymaackiain.
The molecule <smiles>CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C</smiles> is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heterotetracyclic compound, a member of morpholines, a member of piperidines, a nitrile and an aromatic ketone. It is a conjugate base of an alectinib(1+).
The molecule <smiles>CC(C)c1ccc(C=O)cc1</smiles> is A member of the class of  benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has the role of insecticide. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as benzaldehydes.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C)OS(=O)(=O)[O-]</smiles> is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate.
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O</smiles> is tetracycline in which the hydrogen at position 7 is substituted by chlorine and a hydrogen attached to the amide nitrogen is substituted by a hydroxymethyl group. A tetracyline antibiotic, it is used to treat acne, urinary tract infections, gum disease, and other bacterial infections such as gonorrhoea and chlamydia. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug and a protein synthesis inhibitor. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C(CCl)NC(=O)N(CCCl)N=O</smiles> is a member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.
The molecule <smiles>COC(=O)[C@H](CCCNC(N)=N)NS(=O)(=O)c1ccc(C)cc1</smiles> is an L-arginine ester that is methyl L-argininate in which one of the hydrogens attached to the alpha-nitrogen is substituted by a tosyl group.  It is also related to or classified as methyl ester . It is also related to or classified as L-arginine ester . It is also related to or classified as sulfonamide . It is also related to or classified as guanidines.
The molecule <smiles>CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1</smiles> is an organic cation obtained by protonation of the tertiary amino function of sumatriptan. It is a conjugate acid of sumatriptan. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>B(O)(O)[O-]</smiles> is a borate ion. It is a conjugate base of a boric acid. It is a conjugate acid of a hydrogenborate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O</smiles> is an alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre. It has a role as an antigen and an epitope.
The molecule <smiles>[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)C=C1</smiles> is Po-Pro-3. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl</smiles> is a phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, a N-alkylpiperazine, an acetate ester and an organochlorine compound.
The molecule <smiles>N=1N(C(=CC1C(C)(C)C)NC(=O)NC=2C(=CC(=CC2)OC=3C=CN=C(C3)C(=O)NC)F)C4=CC=C5N=CC=CC5=C4</smiles> is A member of the class of ureas that is urea in which one of the nitrogens bears a 3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl substituent, while the other bears a 2-fluoro-4-{[2-(methylcarbamoyl)pyridin-4-yl]oxy}phenyl substituent. It has the role of tyrosine kinase inhibitor.     It is also related to or classified as organofluorine compound . It is also related to or classified as phenylureas, pyridinecarboxamide, pyrazoles, quinolines.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C(=O)C([O-])=O</smiles> is 2-dehydro-D-galactonate. Its functional parent is galactonate. It is also related to or classified as ketoaldonate . It is also related to or classified as galactonates.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1[NH3+])OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine.
The molecule <smiles>COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)OC</smiles> is a trimethoxyflavone that is the 3,6,7-trimethyl ether derivative of quercetagetin. It has a role as an antineoplastic agent and a metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
The molecule <smiles>C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F</smiles> is a secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has a role as a calcimimetic and a P450 inhibitor. It is a member of naphthalenes, a secondary amino compound and a member of (trifluoromethyl)benzenes.
The molecule <smiles>O[C@@H]1[C@@H]([C@H](O[C@@H]([C@H]1O)COP(O)(=O)O)O)NC(=O)C</smiles> is an N-acetyl-D-mannosamine 6-phosphate having alpha-configuration at the anomeric centre. It is also related to or classified as N-acetyl-D-mannosamine 6-phosphate .
The molecule <smiles>C1=C(OC(=C1)NO)/C=N/NC(=O)N</smiles> is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans.
The molecule <smiles>NCCCCNCCCCN</smiles> is A polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is also related to or classified as triamine . It is also related to or classified as polyazaalkane.
The molecule <smiles>C[C@@H]1C[C@@]23[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O</smiles> is an alkyl-gibberellin that is gibberellin A4 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).
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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)[O-])O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O)[NH3+])O)O)OS(=O)(=O)[O-]</smiles> is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 6-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an amino tetrasaccharide in which an N-acetylglucosamine residue is linked beta(1->6) to the residue at the reducing end of a linear chain of two galactose residues and an N-acetylglucosamine residue. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1ccc(O)cc1)c2=O</smiles> is A glycosyloxyisoflavone that is isoflavone substituted by a methoxy group at position 6, a hydroxy group at position 4' and a  beta-D-glucopyranosyloxy group at position 7. It has the role of plant metabolite. It is also related to or classified as 7-hydroxyisoflavones 7-O-beta-D-glucoside . It is also related to or classified as hydroxyisoflavone, methoxyisoflavone, monosaccharide derivative.
The molecule <smiles>C1=C2C(=C(C3=C1C=C(C=C3O)O)O)C(C(C(C2)(CC(C)=O)O)O)=O</smiles> is A member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has the role of Aspergillus metabolite. Its functional parent is asperthecin.   It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as alpha-hydroxy ketone, anthracenone, methyl ketone, beta-hydroxy ketone, aromatic ketone, cyclic ketone.
The molecule <smiles>CC1=CC=C(O1)C(=O)C</smiles> is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.
The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)[O-])O</smiles> is a monocarboxylic acid anion that is the conjugate base of dihydroferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antioxidant, a human xenobiotic metabolite, a mouse metabolite and a plant metabolite. It is a conjugate base of a dihydroferulic acid.
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCC2=CC=CC=C2)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C)CC(C)C</smiles> is a homodectic cyclic peptide made up from N-methylglycyl, L-phenylalanyl, N-methyl-L-tyrosyl, L-isoleucyl, L-leucyl, N-methyl-D-phenylalanyl and L-prolyl residues linked in sequence. It is an antimalarial drug isolated from the insect pathogenic fungus Cordyceps. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of phenols and a macrocycle.
The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O</smiles> is A disaccharide phosphate consisting of alpha-D-galactosyl-(1->3)-alpha-D-glucose having a D-ribitol-5-phosphate moiety attached at the 2-position of the galactose via a phosphodiester linkage. Its functional parent is ribitol. It is also related to or classified as disaccharide phosphate.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphocholine.
The molecule <smiles>O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an aminotetrasaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-4-O-alpha-D-mannopyranosyl-beta-D-glucopyranosyl groups, respectively. It is also related to or classified as acetamides, amino sugar, amino tetrasaccharide.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C</smiles> is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 2,6-dimethoxybenzoyl group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a methicillin(1-).
The molecule <smiles>C(CCCO)CCO</smiles> is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a diol and a primary alcohol. It derives from a hydride of a hexane.
The molecule <smiles>Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2n1</smiles> is A purine ribonucleoside 5'-monophosphate having 2-methyladenine as the nucleobase. It has the role of metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1</smiles> is A benzenoid aromatic compound that consists of four phenyl groups connected to each other in the para position. It has the role of chromophore. It is also related to or classified as benzenoid aromatic compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two beta-D-galatopyranose residues and a D-galactopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. It is also related to or classified as galactotriose.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O</smiles> is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, an antineoplastic agent and a bacterial metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a polyketide, a member of phenols, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion.