anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C is A bile acid glycine conjugate derived from ursoodeoxycholic acid. It has the role of neuroprotective agent . It has the role of human blood serum metabolite . Its functional parent is ursodeoxycholic acid . It is a conjugate acid of glycoursodeoxycholate . It is also related to or classified as N-acylglycine  . It is also related to or classified as bile acid glycine conjugate .
The molecule C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O is the L-enantiomer of arabinonic acid. It is a conjugate acid of a L-arabinonate. It is an enantiomer of a D-arabinonic acid.
The molecule C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)N)N is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has a role as an epitope. It contains a 2,4-dinitrophenyl group. It derives from a L-lysinamide.
The molecule C(C(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O is a carbohydrate acid anion that is the conjugate base of 5-dehydro-D-gluconic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-D-gluconic acid.
The molecule Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O Cc1[nH]c(Cc2[nH]cc(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O is tetracarboxylate anion of dipyrromethane cofactor; major species at pH 7.3. It has the role of cofactor . It is also related to or classified as tetracarboxylic acid anion .
The molecule O[C@H](COP(O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O O[C@H](COP(O)(O)=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O is A ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. Its functional parent is 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid . It is a conjugate acid of 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-) . It is also related to or classified as ketoaldonic acid phosphate , carbohydrate acid derivative .
The molecule B is the simplest borane, consisting of a single boron atom carrying three hydrogens. It is a member of boranes and a mononuclear parent hydride.
The molecule C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCC C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCCCC is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of hexanoic acid. It has the role of mouse metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of S-hexanoyl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)COP(=O)(O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)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)COP(=O)(O)O)O)O)O)O)O is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-6-O-phosphono-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.
The molecule C(CCCCCCC(C)O)CCCCC(O)=O C(CCCCCCC(C)O)CCCCC(O)=O is an (omega-1)-hydroxy fatty acid that is myristic acid in which one of the methylene hydrogens at position 13 is replaced by a hydroxy group. It has the role of human xenobiotic metabolite . It has the role of bacterial metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of 13-hydroxytetradecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as (omega-1)-hydroxy fatty acid .
The molecule CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.[Fe] is a Fe(III)-complexed hydroxamate siderophore comprising equimolar amounts of iron(3+) and desferrioxamine B(3-) It has a role as an Escherichia coli metabolite. It contains an iron(3+) and a desferrioxamine B(3-).
The molecule Oc1cc(cc(O)c(=O)c1)C([O-])=O Oc1cc(cc(O)c(=O)c1)C([O-])=O is A hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of stipitatate(2-) . It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .
The molecule CC(=C)/C(=C\\C[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)/C is a triterpenoid saponin that is (23Z)-24-methyllanosta-8,23,25-trien-21-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity against several different cancer cell lines. It has a role as an antineoplastic agent and a fungal metabolite. It is a triterpenoid saponin, an acetate ester and a monosaccharide derivative. It derives from a hydride of a lanostane.
The molecule CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)O)O)Cl)Cl)O)NC is a peptide antibiotic that is vancomycin lacking the disaccharide moiety. It has a role as a metabolite. It is a peptide antibiotic, a heterodetic cyclic peptide, a cyclic ether and a polyphenol. It is a conjugate acid of a vancomycin aglycone(1-). It is a tautomer of a vancomycin aglycone zwitterion.
The molecule CC1=CC(=C(C(=C1)OC2=CC(=CC(=C2O)O)C)O)O is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether.
The molecule NCCS([O-])(=O)=O NCCS([O-])(=O)=O is A 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by an amino group at position 2. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[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[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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)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)NC(=O)C)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@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)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O is a branched amino oligosaccharide that is a tridecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule CC(C)[C@@](CCC[NH+](C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC is an ammonium ion resulting from the protonation of the tertiary amino group of dexverapamil. It is a conjugate acid of a dexverapamil. It is an enantiomer of a (S)-verapamil(1+).
The molecule C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)O)[H] C1=CC=CC2=C1N[C@]3(C(=CC=CC3=N2)C(=O)O)[H] is A member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group. It is a conjugate acid of (10aS)-10,10a-dihydrophenazine-1-carboxylate . It is also related to or classified as aromatic amino acid , phenazines .
The molecule [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O [H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O is dianion of aldehydo-D-glucose 6-phosphate arising from deprotonation of the two OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion .
The molecule CCC1=NC=C(N=C1)C is a member of the class of pyrazines that is pyrazine with an ethyl group at position 2 and a methyl group at position 5 or vice versa. Found in tea, soybean paste, chocolate and sesame seed oil. It has a role as a flavouring agent and a Maillard reaction product. It is a member of pyrazines and a volatile organic compound.
The molecule CCC(C)(CCCC(C)C)O is a fatty alcohol that is 3-octanol substituted by methyl groups at positions 3 and 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a fatty alcohol, an alkyl alcohol and a tertiary alcohol.
The molecule C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31 is the organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. It has a role as a herbicide and a defoliant. It derives from a hydride of a 2,2'-bipyridine.
The molecule [H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2 [H][C@]12CS[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2 is conjugate base of biotin arising from deprotonation of the carboxy group. It has the role of cofactor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as vitamin B7 .
The molecule C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCC C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCC is A fatty acid-taurine conjugate derived from dodecanoic acid. It has the role of mouse metabolite . Its functional parent is dodecanoic acid . It is a conjugate acid of N-dodecanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O is a beta-L-Fucp-(1->4)-D-Galp in which the galactopyranose moiety has alpha- configuration at the anomeric centre. It derives from an alpha-D-galactose.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as 7Z,10Z,13Z,16Z-docosatetraenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule Oc1cc(cc([O-])c(=O)c1)C([O-])=O Oc1cc(cc([O-])c(=O)c1)C([O-])=O is dianion of stipitatic acid arising from deprotonation of the carboxylic acid and 6-hydroxy groups. It is also related to or classified as 5-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .
The molecule C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCC is A fatty acid-taurine conjugate derived from tetradecanoic acid. It has the role of mouse metabolite . Its functional parent is tetradecanoic acid . It is a conjugate acid of N-tetradecanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O is a bisphenol that is 4,4'-methanediyldiphenol in which the methylene hydrogens are replaced by two methyl groups. It has a role as a xenoestrogen, an environmental contaminant, a xenobiotic and an endocrine disruptor.
The molecule CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC is an anilide resulting from the formal condensation of the aryl amino group of 4-(methoxymethyl)-N-phenyl-1-[2-(2-thienyl)ethyl]piperidin-4-amine with propanoic acid. It has a role as an opioid analgesic, a mu-opioid receptor agonist, an anaesthesia adjuvant and an intravenous anaesthetic. It is a member of piperidines, a member of thiophenes, an anilide and an ether.
The molecule C(CCN)C[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)O)N is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-aspartic acid and a L-lysine.
The molecule C[C@@]1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 is a member of the class of imidazolones that is 3,5-dihydroimidazol-4-one substituted at position 2 by a methylthiogroup, at position 3 by an anilino group and at position 5 by phenyl and methyl groups (the S-enantiomer). A fungicide effective against Oomycete diseases such as downy mildew and certain leaf spot diseases. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an antifungal agrochemical and a quinone outside inhibitor. It is an imidazolone, a carbohydrazide, an organic sulfide and an imidazole fungicide.
The molecule CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12 CC(C)=CCNc1ncn(CC[C@H](N)C([O-])=O)c2ncnc12 is an L-alpha-amino-acid anion that is the conjugate base formed when discadenine (a 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position) is deprotonated. It is also related to or classified as L-alpha-amino acid anion  .
The molecule 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[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5OCCCCCN)CO)O)O)CO)CO)O)O)O)O is a pentasaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 an alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl branched tetrasaccharide unit It is a pentasaccharide derivative and a glycoside.
The molecule CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12 CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12 is zwitterionic form of discadenine having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion .
The molecule C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCC C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCC is A fatty acid-taurine conjugate derived from hexadecanoic acid. It has the role of mouse metabolite . Its functional parent is hexadecanoic acid . It is a conjugate acid of N-hexadecanoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule C1C(=O)NC(=O)N1/N=C/C2=NC=C(O2)C3=CC=C(C=C3)Br is a 1,3-oxazole which is substituted by a [(2,4-dioxoimidazolidin-1-yl)imino]methyl group at position 2 and a 4-bromophenyl group at position 5. It is a muscle relaxant used for the treatment/prevention of malignant hyperthermia. It has a role as a ryanodine receptor modulator and a muscle relaxant. It is a member of 1,3-oxazoles, a member of bromobenzenes and an imidazolidine-2,4-dione. It is a conjugate acid of an azumolene(1-).
The molecule NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC([O-])=O NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC([O-])=O is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the amino groups of Arg-Gly; major species at pH 7.3. It is a conjugate acid of Arg-Gly . It is also related to or classified as L-arginyl-L-alpha-amino acid(1+)  .
The molecule C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O is an ibuprofen. It has a role as a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It is an enantiomer of a levibuprofen.
The molecule O=C(O)C1=C(O)C=CC=C1CCCCCCCCC(C)C O=C(O)C1=C(O)C=CC=C1CCCCCCCCC(C)C is Salaceyin A. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is a phosphatidylcholine 36:3 in which the two acyl substituents at positions 1 and 2 are specified as oleoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 36:3 and a 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine betaine. It derives from an oleic acid.
The molecule C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCC is A fatty acid-taurine conjugate derived from stearic acid. It has the role of mouse metabolite . Its functional parent is octadecanoic acid . It is a conjugate acid of N-stearoyltaurine(1-) . It is also related to or classified as fatty acid-taurine conjugate  .
The molecule CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a cyclic ketal, a dioxolane, a member of triazoles, a conazole fungicide and a triazole fungicide.
The molecule CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(O)=O is the S-(3-oxoadipyl) derivative of coenzyme A. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is 3-oxoadipic acid . It is a conjugate acid of 3-oxoadipyl-CoA(5-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .
The molecule CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])O[C@@H]6[C@@H]([C@H]([C@H](CO6)[NH3+])O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC is a lipid A oxoanion obtained by deprotonation of the phosphate and carboxy groups and protonation of the free amino groups of (beta-L-Ara4N)2-(KDO)2-lipid A; major species at pH 7.3. It is a carbohydrate acid derivative anion and a lipid A oxoanion. It is a conjugate base of a (beta-L-Ara4N)2-(KDO)2-lipid A.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O is an amino disaccharide consisting of two 2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->4) glycosidic bond. The stereochemistry at the anomeric centre of each D-GlcpNAc moiety is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides.
The molecule CCCCCCCCCC(=O)CC([O-])=O CCCCCCCCCC(=O)CC([O-])=O is 3-oxododecanoate. Its functional parent is dodecanoate . It is also related to or classified as 3-oxo fatty acid anion  .
The molecule CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32 is a tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1E)-cinnamyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a sterol biosynthesis inhibitor. It is a member of naphthalenes, a tertiary amine and an allylamine antifungal drug.
The molecule CN=C(N)NCCC[C@@H](C(=O)[O-])N is a L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N(omega)-methyl-L-arginine. It is a conjugate base of a N(omega)-methyl-L-arginine.
The molecule COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC is a sulfonamide consisting of pyrimidine having methoxy substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent, an antimicrobial agent, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline, an aromatic ether and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl is N-[(2R,3S,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(OC(=O)C)C(C5O)NC(=O)C)C O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(OC(=O)C)C(C5O)NC(=O)C)C is FE35B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@@H](C[C@H]([C@@H](C(=C)C)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C is a triterpenoid saponin that is 13,30-cyclodammar-25-ene-3,7,23,24-tetrol esterified to the corresponding acetate at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.
The molecule [H][N+](C)(CC#C)[C@H](C)Cc1ccccc1 [H][N+](C)(CC#C)[C@H](C)Cc1ccccc1 is (-)-selegiline(1+). It is a conjugate acid of (-)-selegiline . It is also related to or classified as selegiline(1+)  .
The molecule C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)O is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by an alpha-hydroxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule COC1=C(C=C2C(=C1)C=CC(=O)O2)O is a hydroxycoumarin that is umbelliferone bearing a methoxy substituent at position 6. It has a role as a plant growth regulator and a plant metabolite. It derives from an umbelliferone.
The molecule [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O [H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O is 3-oxoglycyrrhetinic acid. Its functional parent is glycyrrhetinic acid . It is a conjugate acid of 3-oxoglycyrrhetinate . It is also related to or classified as pentacyclic triterpenoid .
The molecule [H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C [H][C@@]12[C@H](O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]1(C)CCCC2(C)C)C=C is A labdane diterpenoid that is the 1,9-dideoxy derivative of forskolin. It has the role of plant metabolite . Its functional parent is forskolin .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , labdane diterpenoid .
The molecule C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1 is an oxaspiro compound that is spirost-5-en substituted by hydroxy groups at positions 3 and 17 (3beta,25R stereoisomer). It has a role as a metabolite. It is a 17alpha-hydroxy steroid, an oxaspiro compound, an organic heterohexacyclic compound, a sapogenin and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a spirostan.