mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 42:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is pentacosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as sphingomyelin 42:1 .
The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@](C[C@]5([C@@]2(N(CC=C5)CC3)[H])CC)(C(=O)OC)O)[H]</smiles> is deacetoxyvindoline. Its functional parent is vindoline. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as vinca alkaloid, organic heteropentacyclic compound.
The molecule <smiles>C(C(=O)O)(Cl)Cl</smiles> is an organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis. It has a role as an astringent and a marine metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a dichloroacetate.
The molecule <smiles>CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)CCN3CCCCC3)C)[C@@H](C)CO</smiles> is LSM-31117. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)occ(-c1cc3OCOc3cc1OC)c2=O</smiles> is A 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone having methoxy substituents at the 6- and 2'-positions and a methylenedioxy moiety at the 4'- and 5'-positions. It is also related to or classified as benzodioxoles, 7-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyloxy]isoflavone.
The molecule <smiles>COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl</smiles> is a member of the class of aminoacridines that is acridine which is substituted by a methoxy group at position 2, chlorine at position 6, and a {3-[(2-chloroethyl)amino]propyl}amino group at position 9. It has a role as a mutagen. It is a member of aminoacridines, a secondary amino compound, an organochlorine compound and an aromatic ether. It is a conjugate base of an acridine half-mustard(2+).
The molecule <smiles>[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is deacetoxycephalosporin C. Its functional parent is cephalosporin C. It is a conjugate acid of deacetoxycephalosporin C(1-). It is also related to or classified as cephalosporin .
The molecule <smiles>C(CC(=O)N)C(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion. It has a role as a human metabolite. It derives from a glutaramate. It is a conjugate base of a 2-oxoglutaramic acid.
The molecule <smiles>OC(=O)\C=C/C(O)=O.CN1CCC(CC1)=C1c2ccccc2CCc2sccc12</smiles> is A maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It has the role of muscarinic antagonist. It is also related to or classified as maleate salt.
The molecule <smiles>O1C2(C=3C(C1=O)=CC(N)=C(N)C3)C4=C(OC5=C2C=CC(O)=C5)C=C(O)C=C4</smiles> is 4,5-Diaminofluorescein. Its functional parent is dibenzopyran. It is also related to or classified as organic molecular entity.
The molecule <smiles>Nc1c[nH+]cn1C1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 5-amino-1-(5-phospho-D-ribosyl)imidazole. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)O.C(C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)CN=C(N)N</smiles> is the acetate salt of L-arginyl-L-glutamic acid. It is an organic molecular entity and an acetate salt. It contains a L-arginyl-L-glutamic acid.
The molecule <smiles>O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is an iduronate that is the conjugate base of aldehydo-L-iduronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as iduronate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is daphnin. Its functional parent is 7,8-dihydroxycoumarin. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dATP. It is a conjugate acid of a dATP(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is pentacosanoic acid. It is a conjugate acid of pentacosanoate. It is also related to or classified as very long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O</smiles> is A UDP-sugar having D-glucopyranuronic acid as the sugar component. Its functional parent is D-glucopyranuronic acid. It is also related to or classified as UDP-sugar .
The molecule <smiles>OC(=O)CC1(OC(=O)C=C1)S(O)(=O)=O</smiles> is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has the role of mouse metabolite.  It is also related to or classified as organosulfonic acid . It is also related to or classified as 5-oxo-2-furylacetic acid.
The molecule <smiles>c1ccncc1</smiles> is an  azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has the role of environmental contaminant. It is also related to or classified as pyridines, mancude organic heteromonocyclic parent, monocyclic heteroarene, azaarene.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5</smiles> is a member of (trifluoromethyl)benzenes, a member of pyrimidines, a member of pyridines, a member of imidazoles, a secondary amino compound and a secondary carboxamide. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an anticoronaviral agent.
The molecule <smiles>O[C@@H](COc1ccc2occ(-c3ccccc3OS(O)(=O)=O)c(=O)c2c1O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the conjugate base of 6-O-{5-hydroxy-4-oxo-3-[2-(sulfooxy)phenyl]-4H-chromen-6-yl}-L-gulonic acid. It is also related to or classified as gulonates.
The molecule <smiles>NC(CC(N)=O)C(O)=O</smiles> is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. It is a conjugate acid of asparaginate. It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid . It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is tetrahydropteroyltri-L-glutamic acid. It is a conjugate acid of tetrahydropteroyltri-L-glutamate(4-). It is also related to or classified as tetrahydropteroyltri-L-glutamate.
The molecule <smiles>O[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC</smiles> is A hydroxyeicosapentaenoate that is the conjugate base of 5(S)-HEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as HEPE(1-).
The molecule <smiles>C([C@H]([C@H](/C=C(/C(=O)O)\\N)O)O)O</smiles> is a hexonic acid derivative that is (2Z,4S,5R)-4,5,6-trihydroxyhex-2-enoic acid substituted at position 2 by an amino group. It is an alpha-amino acid and a hexonic acid derivative. It is a tautomer of a (2Z,4S,5R)-2-amino-4,5,6-trihydroxyhex-2-enoic acid zwitterion and a (4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid.
The molecule <smiles>F[Cr-](F)(F)(F)(F)=O</smiles> is pentafluoro(oxo)chromate(1-). It is also related to or classified as chromium coordination entity, fluorooxometallate anion.
The molecule <smiles>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)\C=C\CC(O)=O</smiles> is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has the role of mouse metabolite. Its functional parent is coenzyme A. Its functional parent is (E)-glutaconic acid. It is a conjugate acid of trans-4-carboxybut-2-enoyl-CoA(5-). It is also related to or classified as glutaconyl-CoA.
The molecule <smiles>N[C@@H](CC(N)=O)C([O-])=O</smiles> is an optically active form of asparaginate having L-configuration. It is also related to or classified as asparaginate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CC(C)CC1=CC=C(C=C1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-isobutylphenyl group. Although it was shown to be effective in treatment of rheumatoid arthritis, the clinical use of ibufenac was discontinued due to hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a hepatotoxic agent and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It derives from an acetic acid.
The molecule <smiles>[H]C(=O)N(C)c1c(N)nc(N)nc1O</smiles> is A pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position. It is also related to or classified as aminopyrimidine, formamidopyrimidine, hydroxypyrimidine.
The molecule <smiles>C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 2,3-double bond in the nicotinyl ring of NADPH, with the hydroxy group located at position 2, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADPH. It is a conjugate acid of a (R)-NADPHX(4-).
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O</smiles> is A glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the beta-D-glucosyl group has been converted to the corresponding acetate.  Identified in PMID: 23549747 Fig. S21 peak 4. Its functional parent is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is also related to or classified as acetate ester . It is also related to or classified as glycosyloxyflavone .
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O</smiles> is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 3-position. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>OC([C@@H](CC(N)=O)N)=O</smiles> is an optically active form of asparagine having D-configuration. It is a conjugate acid of D-asparaginate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as asparagine .
The molecule <smiles>CCCCC/C=C\\[C@@H](/C=C\\CCCCCCCC(=O)O)OO</smiles> is the 11-hydroperoxy derivative of linoleic acid having (S)-configuration. It derives from a linoleic acid. It is a conjugate acid of an (11S)-11-hydroperoxylinoleate. It is an enantiomer of an (11R)-11-hydroperoxylinoleic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)[O-])O)=O</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy group at positio 7 of the flavonoid moiety of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in PMID: 23549747 Fig. S21 peak 4. Its functional parent is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccccc1)C(=O)NCCCC</smiles> is an amide formed between ampicillin and butylamine. Its functional parent is ampicillin. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>Cc1ccccc1C=O</smiles> is A tolualdehyde compound with the methyl substituent at the 2-position. It has the role of plant metabolite. It is also related to or classified as tolualdehyde.
The molecule <smiles>CC12CC=CCC1C(=O)OC2=O</smiles> is A cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has the role of allergen. It is also related to or classified as cyclic dicarboxylic anhydride, tetrahydrofurandione.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It has the role of tumour antigen. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)C1=O</smiles> is Aspidin. Its functional parent is phloroglucinol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dioleoyl-sn-glycero-3-phosphate. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) and a dioleoylphosphatidate(2-). It is a conjugate base of a 1,2-dioleoyl-sn-glycerol-3-phosphate.
The molecule <smiles>NC(=O)C[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C(=C5)OC)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)[O-])[O-]</smiles> is identified in Fig. S21 peak 3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC1=CC(=O)OC1CC(O)=O</smiles> is A 5-oxo-2-furylacetic acid having a 3-methyl substituent. It is a conjugate acid of 4-carboxylatomethyl-3-methylbut-2-en-1,4-olide(1-). It is also related to or classified as 5-oxo-2-furylacetic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]1CO)O[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide consisting of beta-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-D-galactose in which the galactosyl residue at the non-reducing end has alpha-sialyl and N-acetyl-beta-D-glucosaminyl residues attached via glycosidic linkages at positions 3 and 4 respectively. Corresponds to the Sda + pentasaccharide from Tamm-Horsfall glycoprotein. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CCCCCCC(C)O</smiles> is an octanol carrying the hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is an octanol and a secondary alcohol.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O</smiles> is A glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been esterified at position 6 by formal condensation with 4-coumaric acid. Identified in Fig. S21 of PMID:29967287. Its functional parent is myricetin. Its functional parent is trans-4-coumaric acid. It is a conjugate acid of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-).   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as pentahydroxyflavone, cinnamate ester, disaccharide derivative.
The molecule <smiles>[H][C@@]1(CCC2C3=CC(=O)[C@@]4([H])C[C@H](O)CC[C@]4(C)C3CC[C@]12C)[C@H](C)\C=C\CC(C)COS(O)(=O)=O</smiles> is asterasterol C. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as C27-steroid, 6-oxo steroid, sulfooxy steroid.
The molecule <smiles>CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C</smiles> is allethrin. It has the role of pyrethroid ester insecticide. Its functional parent is chrysanthemic acid. It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>C1CNc2ccccc2C1</smiles> is A member of the class of quinolines that is the 1,2,3,4-tetrahydro derivative of quinoline. It is also related to or classified as quinolines.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage. It has the role of epitope. It has the role of antigen. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2-methylhexanoyl-CoA(4-).
The molecule <smiles>CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the conjugate base of durlobactam, obtained by deprotonation of the sulfo group; Major species at pH 7.3. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)[O-])[O-]</smiles> is A flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC1=C[C@@H]2C[N@]([C@@H]1C(N)=O)C(=O)N2OS(O)(=O)=O</smiles> is A member of the class of azabicycloalkanes that is (1R,2S,5R)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of antibacterial drug. It is a conjugate acid of durlobactam(1-). It is also related to or classified as primary carboxamide . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as hydroxylamine O-sulfonic acid, azabicycloalkane.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@H](CCSC)[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is a tautomer of a Met-Ala.
The molecule <smiles>O(C=1C(CC[NH2+]CC=2C(O)=CC=CC2)=CC(OC)=C(C1)C#N)C</smiles> is an ammonium ion derivative resulting from the protonation of the amino group of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile. It is a conjugate acid of 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[O-]c1c(Br)cc(cc1Br)C#N</smiles> is the conjugate base of 3,5-dibromo-4-hydroxybenzonitrile; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C</smiles> is a steroid phosphate oxoanion which is the dianion obtained by the deprotonation of the phosphate OH groups of betamethasone phosphate. It is a conjugate base of a betamethasone phosphate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 3. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is a conjugate acid of myricetin 3-O-beta-D-glucopyranoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as pentahydroxyflavone, monosaccharide derivative, myricetin O-glucoside.
The molecule <smiles>C=CC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is ferrocene substituted on one of the cyclopentadienyl rings by a vinyl group. It is also related to or classified as ferrocenes.
The molecule <smiles>CC[C@H](C)[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-isoleucine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .