mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of mycophenolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])[C@@H](OC(C)=O)[C@@H](C)C[NH+]2C)C(C)(C)C=C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is a conjugate acid of fumigaclavine C. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COC(=O)CNC(=O)c1ccccc1</smiles> is A glycine derivative that is the methyl ester of hippuric acid. It has the role of metabolite. Its functional parent is N-benzoylglycine.  It is also related to or classified as methyl ester . It is also related to or classified as glycine derivative.
The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)[O-]</smiles> is A phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O</smiles> is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has the role of metabolite. It is also related to or classified as methylguanosine.
The molecule <smiles>C(CCCCC)(=O)C1=C(C(=C(C(=C1O)Cl)O)Cl)O</smiles> is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has the role of eukaryotic metabolite. It is a conjugate acid of (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).  It is also related to or classified as dichlorobenzene . It is also related to or classified as benzenetriol, aromatic ketone.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C(O)=O</smiles> is A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid. It has the role of metabolite. It is a conjugate acid of neopentalenolactone D(1-). It is also related to or classified as monocarboxylic acid, organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>Cl.COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has the role of potassium channel blocker. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C</smiles> is A triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has the role of metabolite. Its functional parent is C30 botryococcene. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCCCC=C</smiles> is an unbranched fifteen-carbon alkene with one double bond between C-1 and C-2. It has the role of mammalian metabolite. It is also related to or classified as alkene .
The molecule <smiles>C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\[C@@](C)(CC\C=C(/C)CCC=C(C)C)C=C</smiles> is A triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has the role of metabolite. Its functional parent is C30 botryococcene. It is also related to or classified as triterpenoid .
The molecule <smiles>C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\[C@@](C)(CC\C=C(/C)CCC(C)C(C)=C)C=C</smiles> is A triterpenoid obtained by methylation at position 3 of botryococcene with concomitant double bond migration from position 2 to position 1. It has the role of metabolite. Its functional parent is C30 botryococcene. It is also related to or classified as triterpenoid .
The molecule <smiles>C1=CC=CC(CC2=CC(C(=CO2)C(=O)NC(C[C@@H](C(O)=O)C)=O)=O)=C1</smiles> is A  pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has the role of Aspergillus metabolite.   It is also related to or classified as dicarboximide . It is also related to or classified as 4-pyranones, monocarboxylic acid.
The molecule <smiles>CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C</smiles> is A triterpenoid obtained by methylation at positions 3 and 22 of squalene with concomitant double bond migration. It has the role of metabolite. Its functional parent is squalene. It is also related to or classified as triterpenoid .
The molecule <smiles>O1C=C(C(C=C1CC2=CC=CC=C2)=O)C(=O)N</smiles> is A monocarboxylic acid amide that is 4H-pyran-3-carboxamide substituted by an oxo group at position 4 and a benzyl group at position 6. It has been isolated from Aspergillus niger and Aspergillus carbonarius. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 4-pyranones.
The molecule <smiles>CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C</smiles> is A triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has the role of metabolite. Its functional parent is squalene. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC</smiles> is A mannosylinositol phosphorylceramide having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Its functional parent is Ins-1-P-Cer(d18:0/26:0). It is a conjugate acid of Man-1-6-Ins-1-P-Cer(d20:0/26:0)(1-). It is also related to or classified as Man-1-6-Ins-1-P-Cer(d20:0) .
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=O)C[C@@]1([H])C(=C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCC(=O)Oc1cccc(O)c1</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. Its functional parent is resorcinol. Its functional parent is propionic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as phenols .
The molecule <smiles>CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-methylglutarylcarnitine compound having 3-methylglutaryl as the acyl substituent. It has the role of metabolite. Its functional parent is 3-methylglutaric acid. It is also related to or classified as O-methylglutarylcarnitine .
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) .
The molecule <smiles>COC(=O)CCCCC(O)=O</smiles> is A dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has the role of metabolite. It has the role of plasticiser. It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC</smiles> is A 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 3-sn-phosphatidyl-L-serine(1-) .
The molecule <smiles>COc1nccc(N)n1</smiles> is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has the role of metabolite. Its functional parent is cytosine. It is also related to or classified as methylcytosine, aromatic ether, aminopyrimidine.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC</smiles> is A beta-D-glucosylceramide in which the ceramide N-acyl group is specified as octanoyl. It is also related to or classified as beta-D-glucosyl-N-acylsphingosine . It is also related to or classified as C8 beta-D-glycosyl N-acylsphingosine, organic molecular entity.
The molecule <smiles>O=Cc1ccccc1C=O</smiles> is A dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has the role of epitope. It is also related to or classified as benzaldehydes, dialdehyde.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol(1-) that is the conjugate base of 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol(1-) .
The molecule <smiles>CC(C)CCCCCCCCCCCCCC(O)=O</smiles> is A branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a conjugate acid of isoheptadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprised of beta-D-galactose, N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamineresidues linked sequentially (1->4), (1->6) and (1->4). It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isopentadecanoic acid. Its functional parent is isopentadecanoic acid. It is a conjugate acid of isopentadecanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA .  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[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]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(O)=O</smiles> is A polyunsaturated fatty acid that is tetracosanoic acid having seven double bonds at positions 2, 6, 9, 12, 15, 18 and 21 (the 2E,6Z,9Z,12Z,15Z,18Z,21Z-isomer).  It is also related to or classified as very long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, straight-chain fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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</smiles> is A Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. Its functional parent is coenzyme A. Its functional parent is cis-11-tetradecenoic acid. It is a conjugate acid of cis-tetradec-11-enoyl-CoA(4-).  It is also related to or classified as Delta(11)-fatty acyl-CoA . It is also related to or classified as tetradecenoyl-CoA, monounsaturated fatty acyl-CoA.
The molecule <smiles>NCCCCN1C(=O)[C@](O)(Cc2c[nH]c3cc(Br)ccc23)[C@@H](c2c[nH]c3cc(Br)ccc23)[C@]1(O)C(=O)NCCCCNC(N)=N</smiles> is Eusynstyelamide F. It has the role of metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@](CCOP(=O)(O)O)(CC(=O)O)OP(=O)(O)O</smiles> is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at positions 3 and 5. It is a conjugate acid of a (R)-3,5-bisphosphonatomevalonate(5-).
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O</smiles> is the organophosphate oxoanion that is the tetraanion of 7,8-dihydromonapterin 3-triphosphate; the major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1C=CC=N1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is a tautomer of a 3H-pyrrole and a 1H-pyrrole.
The molecule <smiles>C=1C(N[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](CC[C@]4([C@]3([H])CC2)[H])(C(=O)NC5=CC(=CC=C5C(F)(F)F)C(F)(F)F)[H])C)[H])[H])=O</smiles> is an aza-steroid that is inasteride in which the tert-butyl group is replaced by a 2,5-bis(trifluoromethyl)phenyl group. A synthetic 4-azasteroid, dutasteride is a selective inhibitor of both the type 1 and type 2 isoforms of steroid 5alpha-reductase, an intracellular enzyme that converts testosterone to 5alpha-dihydrotestosterone. Dutasteride is used for the treatment of symptomatic benign prostatic hyperplasia in men with an enlarged prostate gland. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. It has the role of antihyperplasia drug. It is also related to or classified as aza-steroid . It is also related to or classified as delta-lactam . It is also related to or classified as (trifluoromethyl)benzenes.
The molecule <smiles>NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N</smiles> is Eusynstyelamide E. It has the role of metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>CC(=O)N[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)[C@@H](CO)O[C@H]1O[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)[C@H](O)O[C@@H]1CO</smiles> is an amino tetrasaccharide consisting of a 2-acetamido-2-deoxy-beta-D-glucopyranose residue, two beta-D-mannopyranose residues and a beta-D-glucopyranose residue joined in sequence by (1->2), (1->2), and (1->4) glycosidic bonds. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>[C@H]1([C@H](C(=O)O[C@H]1[C@@H](C(=O)[O-])O)O)O</smiles> is a carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is a conjugate base of a D-galactaro-1,4-lactone.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has the role of epitope. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>O(C[C@@H](OC(CCCCCCCCCCCCCCCC(C)C)=O)COC(CCCCCCCCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A triacylglycerol 52:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isononadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. It is also related to or classified as triacyl-sn-glycerol . It is also related to or classified as triacylglycerol 52:1 .
The molecule <smiles>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)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCN</smiles> is Eusynstyelamide D. It has the role of metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21</smiles> is A berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. Its functional parent is columbamine. It is also related to or classified as berberine alkaloid, organic heterotetracyclic compound.
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C</smiles> is a 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid that has S-configuration. It is a conjugate acid of a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin.
The molecule <smiles>Br.CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12</smiles> is eletriptan hydrobromide. It has the role of non-steroidal anti-inflammatory drug. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. It is also related to or classified as hydrobromide .
The molecule <smiles>C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(1-). It is a conjugate acid of a pentetate(3-).
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-[(3R,9R,10R)-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>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)OC)[O-]</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of prunetin. It is the major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>NC(=N)NCCCCNC(=O)[C@@]1(O)[C@H](c2c[nH]c3cc(Br)ccc23)[C@@](O)(Cc2c[nH]c3cc(Br)ccc23)C(=O)N1CCCCNC(N)=N</smiles> is ent-Eusynstyelamide B, (rel)-. It has the role of metabolite. It is also related to or classified as amino acid amide.
The molecule <smiles>CN1C(=C2C(=NC(=N2)Cl)N(C1=O)C)[O-].C[NH+](C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2</smiles> is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has a role as a H1-receptor antagonist and an antiemetic. It contains a diphenhydramine and an 8-chlorotheophylline(1-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence. It has the role of epitope. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>[89Y]</smiles> is the stable isotope of yttrium with relative atomic mass 88.905848, 100 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as yttrium atom .
The molecule <smiles>C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4</smiles> is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine.
The molecule <smiles>CC/C=C\\CCCCCCCCCC(=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 Delta(11)-acyl-CoA having cis-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA, a monounsaturated fatty acyl-CoA and a tetradecenoyl-CoA. It derives from a coenzyme A and a cis-11-tetradecenoic acid. It is a conjugate acid of a cis-tetradec-11-enoyl-CoA(4-).
The molecule <smiles>[H][C@@]12C(=O)[C@H](O)[C@@H](C)[C@]3(CC[C@]4(CO[C@@H](O)C4)O3)[C@@]1(C)CC[C@@H](OC(C)=O)C2(C)C</smiles> is 15-epi-Leosibirone B, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O</smiles> is an amino trisaccharide comprised of alpha-neuraminic acid, N-acetyl-beta-D-galactosamine and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N1CCCC[C@@H]2NC(=O)[C@H]3COC4=[N+]3[Fe+]3(ON5CCCC[C@H](NC(=O)C[C@@H](C)OC2=O)C5=[O+]3)(Oc2ccccc42)O1</smiles> is an iron coordination entity, being a complex of mycobactin T with iron(III). Its functional parent is desferrimycobactin T. It is also related to or classified as iron coordination entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(C2=CC=CC(=C2)OC)=O</smiles> is 5-Chloropyridin-3-yl 3-methoxybenzoate. It has the role of anticoronaviral agent. It is also related to or classified as methoxybenzoic acid.