mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite and a hypoglycemic agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
The molecule <smiles>C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of thyroxine. It is a thyroxine and a D-tyrosine derivative. It is an enantiomer of a L-thyroxine.
The molecule <smiles>C1=CC(=C(C=C1O)Cl)O</smiles> is a benzenediol that consists of hydroquinone bearing a single chloro substituent. It has a role as a metabolite. It is a member of monochlorobenzenes and a member of chlorohydroquinones.
The molecule <smiles>O=C1N[C@@H](CC2=C(NC=3C2=CC=CC3)C(C)(C)C=C)C(=O)N[C@H]1CC4=C(NC=5C4=CC=CC5)C(C)(C)C=C</smiles> is 2-(1,1-Dimethyl-2-propenyl)cyclo[L-Trp-2-(1,1-dimethyl-2-propenyl)-L-Trp-]. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-erythritol 4-phosphate arising from deprotonation of both OH groups of the phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. It is a beta-D-glucoside and a hydroxyaurone. It derives from an aureusidin.
The molecule <smiles>[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C</smiles> is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has the role of metabolite. It has the role of allergen. Its functional parent is abietic acid. It is a conjugate acid of dehydroabietate. It is also related to or classified as monocarboxylic acid, abietane diterpenoid, carbotricyclic compound.
The molecule <smiles>O1[C@@H]([C@H](OC(=O)C=2C=C(OC)C(O)=C(O)C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C=C4</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epicatechin. It has the role of Camellia sinensis metabolite. It has the role of anti-inflammatory agent. Its functional parent is (-)-epicatechin.    It is also related to or classified as flavans . It is also related to or classified as monomethoxybenzene, polyphenol, gallate ester.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)OC[C@H]1C)C)OC)C</smiles> is 4-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a lactose and a beta-D-GlcpNAc-(1->6)-beta-D-Galp.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/C=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).
The molecule <smiles>[Cl-]</smiles> is a halide anion formed when chlorine picks up an electron to form an an anion. It has a role as a human metabolite, an Escherichia coli metabolite and a cofactor. It is a halide anion and a monoatomic chlorine. It is a conjugate base of a hydrogen chloride.
The molecule <smiles>C/C/1=C\\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2</smiles> is a germacranolide with formula C17H22O4, originally isolated from Liriodendron tulipifera. It exhibits anti-cancer and anti-oxidant properties. It has a role as an antineoplastic agent, an antioxidant and a plant metabolite. It is a germacranolide and an acetate ester.
The molecule <smiles>[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])[C@H]2O</smiles> is tetracycline in which the 5beta-hydrogen is replaced by a hydroxy group, while the 6alpha-hydroxy group is replaced by hydrogen. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis. It has the role of geroprotector. It has the role of antibacterial drug. It has the role of antimalarial. It has the role of immunomodulator. It has the role of anti-inflammatory agent. It is also related to or classified as tetracyclines.
The molecule <smiles>COC1=C(NC2=NC(NC3=CC=CC=C3S(=O)(=O)C(C)C)=NC=N2)C=CC(=C1)N1CCC(CC1)N1CCN(C)CC1</smiles> is A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties. It has the role of EC 6.1.1.6 (lysine--tRNA ligase) inhibitor. It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer.    It is also related to or classified as sulfone . It is also related to or classified as monomethoxybenzene, piperidines, aromatic amine, diamino-1,3,5-triazine, N-methylpiperazine, secondary amino compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=C\[C@H](C/C=C\CCCCC)O)/C=C\C/C=C\CCCC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 12(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as hydroxy polyunsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as HETE anion, icosanoid anion.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> is A catechin derivative having (2R,3R)-configuration. It has the role of plant metabolite. It is also related to or classified as catechin .
The molecule <smiles>NC(=O)N1c2ccccc2C2OC2c2ccccc12</smiles> is an  epoxide and metabolite of carbamazepine. It has the role of drug metabolite. It has the role of allergen. It has the role of marine xenobiotic metabolite. Its functional parent is carbamazepine. It is also related to or classified as epoxide . It is also related to or classified as dibenzoazepine . It is also related to or classified as ureas.
The molecule <smiles>[C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)O)[H]</smiles> is (1S)-1-hydroxy-luvungin A. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as organic heterohexacyclic compound.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#34-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-13-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-13-hydroxytridec-2-enoic acid. It is a conjugate acid of an oscr#21(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with palmitoyl and oleoyl as the two acyl groups. It derives from an oleic acid and a hexadecanoic acid.
The molecule <smiles>CC(C)C[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-leucine and glycine residues. It has a role as a metabolite. It is a tautomer of a Leu-Gly zwitterion.
The molecule <smiles>O(C/C(=C/C)/C(O)=O)C(=O)/C(/C)=C\C</smiles> is 2-Butenoic acid, 2-methyl-, 2-carboxy-2-butenyl ester, (Z,Z)-. It is also related to or classified as fatty acid ester .
The molecule <smiles>OC(=O)CC(=CC=C(O)C(O)=O)C(O)=O</smiles> is 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid. It is a conjugate acid of 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)C=CC[C@@]21OC3=O</smiles> is A C19-gibberellin initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the absence of the OH at C-2 and the presence of a double bond between C-3 and C-3 (gibbane numbering). It has the role of mouse metabolite. It has the role of plant metabolite.  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and  beta-D-mycaminosyl residues attached to two of its hydroxy groups.. Its functional parent is tylactone. It is also related to or classified as aldehyde .  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is 5-amino-1-(5-phospho-D-ribosyl)imidazole. It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium. It is also related to or classified as aminoimidazole, 1-(phosphoribosyl)imidazole.
The molecule <smiles>C1(=CC=2O[C@@H]([C@@H](CC2C(=C1)O)OC(C3=CC(=C(C(=C3)O)O)O)=O)C4=CC=C(C=C4)O)O</smiles> is A gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of epiafzelechin. It has the role of Camellia sinensis metabolite. Its functional parent is (-)-epiafzelechin.   It is also related to or classified as flavans . It is also related to or classified as polyphenol, gallate ester.
The molecule <smiles>O[C@H]1CN[C@H](C1)C(O)=O</smiles> is A 4-hydroxy-D-proline in which the hydroxy group at position 4 has R-configuration. It has the role of metabolite. It has the role of mouse metabolite. It is also related to or classified as 4-hydroxy-D-proline .
The molecule <smiles>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)NC(=O)C)OCCCCCN)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O</smiles> is a linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>OCC=Cc1ccc(O)cc1</smiles> is A primary alcohol being cinnamyl alcohol hydroxylated at C-4 of the phenyl ring. It has the role of plant metabolite. Its functional parent is cinnamyl alcohol. It is also related to or classified as primary alcohol .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#34. It is also related to or classified as organic molecular entity.
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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO)O)CO)O)O)CO)O)O)O)O</smiles> is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CCO)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C</smiles> is a cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. It has a role as a drug metabolite. It is a cyclosporin A derivative and a member of oxolanes. It derives from a cyclosporin A metabolite M17.
The molecule <smiles>CCOC/C=C/C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan and a member of guaiacols.
The molecule <smiles>CCC1=C(C)\C2=C\C3=C(CC)C(C)=C(\C=C4/N=C(/C=C5\N\C(=C/C1=N2)C(C)=C5CCC([O-])=O)C(CCC([O-])=O)=C4C)N3C</smiles> is N-methylmesoporphyrin(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as mesoporphyrins.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A lysophosphatidylcholine in which the acyl group contains 20 carbons with 3 double bonds. If R1 is an acyl group and R2 is a hydrogen then the molecule is a 1-acyl-sn-glycero-3-phosphocholine. If R1 is a hydrogen and R2 is an acyl group then the molecule is a 2-acyl-sn-glycero-3-phosphocholine. It is also related to or classified as lysophosphatidylcholine .
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](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino trisaccharide comprising of 2-acetamido-2-deoxy-beta-D-glucopyranosyl residue (1->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to D-glucose. It has the role of human metabolite. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C(CCC)C/C=C\C[C@@H]1[C@H](C/C=C\C/C=C\CCCC(O)=O)O1</smiles> is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has the role of human xenobiotic metabolite. It is a conjugate acid of (11S,12R)-EET(1-). It is also related to or classified as 11,12-EET .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2CCC(C)(C=C)OC2(C)C)CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O</smiles> is 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside derived from linalool 3,7-oxide. It has the role of Camellia sinensis metabolite. It is also related to or classified as 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an 11-HETE(1-) that is the conjugate base of 11(R)-HETE(1-), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(R)-HETE. It is an enantiomer of an 11(S)-HETE(1-).
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a 2-(2-hydroxyacyl)sphingosine in which the ceramide N-acyl group is specified as 2-hydroxypalmitoyl. It has a role as a mouse metabolite. It derives from a 2-hydroxyhexadecanoic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+])OO2)O</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CCCC1=C(C(O)=O)C(CO)=CO1</smiles> is A member of the class of furans that is furan substituted by propyl, carboxy and hydroxymethyl groups at positions 2, 3 and 4, respectively. It is an inducer of antibiotic biosynthesis in Streptomyces species. It has the role of bacterial metabolite.   It is also related to or classified as aromatic primary alcohol . It is also related to or classified as furans, monocarboxylic acid.
The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is dianion of dTDP-6-deoxy-beta-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>N[C@@H](CC(=O)c1ccccc1N)C([O-])=O</smiles> is A L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of L-kynurenine. It has the role of human metabolite. It is also related to or classified as L-alpha-amino acid anion . It is also related to or classified as kynureninate .
The molecule <smiles>OCCc1ccccc1</smiles> is A primary alcohol that is ethanol substituted by a phenyl group at position 2. It has the role of plant growth retardant. It has the role of fragrance. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as benzenes.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3S,9R,10R)-9-[[benzoyl(methyl)amino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N</smiles> is a 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#32-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C/C(=C\\C=C\\C=O)/C=C/C=O</smiles> is a 1,8-dialdehyde compound having double bonds in the 2-, 4- and 6-positions and a methyl substituent at the 4-position. It is an enal, a dialdehyde and an apo carotenoid.
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)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6OC[C@@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)O[C@@H]8[C@H](O[C@H]([C@@H]([C@H]8O)NC(=O)C)O[C@@H]9[C@H](O[C@H]([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)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[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide that is a pentadecasaccharide 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 N-acetyl-alpha-neuraminyl-(2->3)-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 hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)[O-])C(=O)N.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of avibactam. Used in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor, an antibacterial drug and an antimicrobial agent. It contains an avibactam(1-).
The molecule <smiles>CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC</smiles> is A sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has the role of fluorochrome. It is also related to or classified as xanthene dye.