mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>C(CCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[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)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)CCN=[N+]=[N-]</smiles> is an oligosaccharide derivative that consists of the dodecasaccharide alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man linked at the reducing end glycosidically to a 6-azidohexyl group. It is an oligosaccharide derivative, a glycoside and an azide. It contains an alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man-yl group.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A sphinganine derivative having a beta-D-glucosyl group at the 1-position and an octadecanoyl group attached to the nitrogen. It has the role of epitope. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N</smiles> is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of a Methyl violet 2B free base.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C</smiles> is a hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has a role as a metabolite. It is a triol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.
The molecule <smiles>CC1=NC2=C(N=C(NC2=O)[O-])N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is the anion formed from 6-methyl-7-oxo-8-(1-D-ribityl)lumazine by removal of a proton from the nitrogen at position 3 (i.e. between the oxo groups). It is the major species at physiological pH. It derives from a lumazine and a ribitol. It is a conjugate base of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-oxo tautomer). It is a tautomer of a 6-methyl-7-oxo-8-(1-D-ribityl)lumazine (2-hydroxy tautomer)(1-).
The molecule <smiles>Cc1cccc2ccc(O)c(O)c12</smiles> is 8-methylnaphthalene-1,2-diol. Its functional parent is naphthalene-1,2-diol. It is also related to or classified as naphthalenediols, methylnaphthalenes.
The molecule <smiles>CC1=CC(CC(C1/C=C/C(=O)C)(C)C)O</smiles> is an apo carotenoid monoterpenoid that is alpha-ionone with a hydroxy substituent at position 3. It is an enone, a methyl ketone, a secondary alcohol and an apo carotenoid monoterpenoid. It derives from an alpha-ionone.
The molecule <smiles>FC1=CC=C(COC(=O)[C@@H](NC(=O)C2=C(C3=C(COB3O)C=C2)C)C(C)C)C=C1</smiles> is AN11736. It is also related to or classified as organofluorine compound . It is also related to or classified as organoboron compound, L-valine derivative.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is a conjugate base of an UDP-beta-L-arabinopyranose.
The molecule <smiles>CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C</smiles> is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O</smiles> is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a secondary alcohol. It derives from a gamma-butyrolactone.
The molecule <smiles>[O-]S(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having sulfite as the counterion. It has a role as a food preservative and a reducing agent. It is an inorganic sodium salt and a sulfite salt. It contains a sulfite.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-dodecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-decanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>CCCNC(C)C(=O)NC1=CC=CC=C1C</smiles> is an amino acid amide in which N-propyl-DL-alanine and 2-methylaniline have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic and an anticonvulsant. It is an amino acid amide and a monocarboxylic acid amide.
The molecule <smiles>CCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O</smiles> is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)[O-])CO)O)O</smiles> is the 2-O-sulfonato-2'-O-hexadecanoyl derivative of alpha,alpha-trehalose. It is a trehalose sulfate, an organosulfate oxoanion and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)N(C)C)O</smiles> is an anthracycline antibiotic that is aclacinomycin A in which the keto group on the trisaccharide fragment has been reduced in a stereospecific manner to the corresponding alcohol. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an aminoglycoside, an anthracycline, a polyketide, a member of phenols, a tertiary alcohol, a trisaccharide derivative, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N zwitterion.
The molecule <smiles>C=12C=CC=CC1C3=C(C2)C(=C(C=C3)O)O</smiles> is A member of the class of  hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 1 and 2. It has the role of mouse metabolite. It is also related to or classified as hydroxyfluorenes.
The molecule <smiles>OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the alpha-anomer of UDP-alpha-D-glucose. It is used in nucleotide sugars metabolism. It has the role of fundamental metabolite. It is a conjugate acid of UDP-alpha-D-glucose(2-). It is also related to or classified as UDP-D-glucose .
The molecule <smiles>C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of N(5)-phenyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-phenyl-L-glutamine.
The molecule <smiles>BrCCBr</smiles> is A bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has the role of mutagen. It has the role of fumigant. It has the role of carcinogenic agent. It has the role of mouse metabolite. It has the role of marine metabolite. It has the role of algal metabolite. It is also related to or classified as bromohydrocarbon, bromoalkane.
The molecule <smiles>CCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C</smiles> is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
The molecule <smiles>C(CCC)(C/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=O)O</smiles> is A HETE anion that is the conjugate base of 17-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion.
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C</smiles> is the penicilloate(2-) species that is the dianion formed from benzylpenicilloic acid by deprotonation of both carboxy groups. It is the major microspecies present at pH 7.3. It is a conjugate base of a benzylpenicilloic acid.
The molecule <smiles>CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4.Br</smiles> is a hydrobromide. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It contains an eletriptan(1+).
The molecule <smiles>C/C=C\\C1=CC(=C(C=C1OC)OC)OC</smiles> is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is a phenylpropanoid and a member of methoxybenzenes.
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(CC(O)=O)C(O)c1ccccc1</smiles> is A hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of [hydroxy(phenyl)methyl]succinic acid. It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>CCNCCCNCCCCNCCCNCC</smiles> is a substituted spermine that is spermine in which a hydrogen attached to each of the primary amino groups has been replaced by an ethyl group. It has a role as an antineoplastic agent. It is a substituted spermine, a tetramine, a polyazaalkane and a secondary amino compound.
The molecule <smiles>CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6. It has a role as a dinitrophenol insecticide, a fungicide and a herbicide. It is a dinitrophenol acaricide, a nitrotoluene and a hydroxytoluene. It derives from an o-cresol and a 2,4-dinitrophenol.
The molecule <smiles>[H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1</smiles> is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has the role of HIV protease inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as carbamate ester, cyclopentafuran.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O</smiles> is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes.
The molecule <smiles>COC1=CC(=O)N(C1)C(=O)[C@H]1CSC(=N1)C(CO)NC(=O)C1=CSC(\C=N\O)=N1</smiles> is A peptide antibiotic isolated from soil and enteric bacteria. It is a protein synthesis inhibitor which exhibits antibacterial activity against both Gram-positive and Gram-negative bacteria. It has the role of antibacterial agent. It has the role of protein synthesis inhibitor. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as primary alcohol . It is also related to or classified as aldoxime . It is also related to or classified as pyrroline . It is also related to or classified as ether . It is also related to or classified as peptide antibiotic, 1,3-thiazoles, gamma-lactam.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 26 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate analogue that is GTP in which the oxygen atom bridging the beta- to the gamma- phosphate is replaced by a nitrogen atom A non-hydrolyzable analog of GTP, it binds tightly to G-protein in the presence of Mg(2+). It is a conjugate acid of guanosine 5'-[beta,gamma-imido]triphosphate(4-). It is also related to or classified as nucleoside triphosphate analogue.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/CC(=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 trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 4-saturated-trans-3-enoyl-CoA(4-). It is a conjugate base of a (3E,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCC</smiles> is an S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-tetradecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>CCC[C@@H](C(=O)O)N[C@@H](C)C(N1[C@]2(CCCC[C@]2(C[C@H]1C(O)=O)[H])[H])=O</smiles> is A dipeptide obtained by formal condensation of one of the carboxy groups of N-[(1S)-1-carboxyethyl]-L-norvaline with the amino group of (2S,3aS,7aS)-octahydroindole-2-carboxylic acid. The major active metabolite of perindopril. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It has the role of drug metabolite.   It is also related to or classified as dipeptide . It is also related to or classified as organic heterobicyclic compound, dicarboxylic acid, L-alanine derivative.
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)O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[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)C(=O)O)O)O)O)O)O)O)O[C@@H]6[C@H]([C@@H](O[C@H]([C@@H]6O)OCCCCCN)C)O)C)O)CO)O)O)O</smiles> is a branched hexasaccharide derivative consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl disaccharide branch, the whole linked glycosidically to a 5-aminopentyl group. It is a hexasaccharide derivative and a glycoside.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-dodecanoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N</smiles> is a tetrapeptide. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O</smiles> is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, a hepatoprotective agent and a metabolite. It is a member of coumestans, a delta-lactone, an aromatic ether and a polyphenol. It derives from a coumestan.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O</smiles> is a bis(azo) compound that is 2-naphthol substituted at position 1 by a 4-{[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections. It has a role as a fluorochrome, a histological dye and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound and a member of naphthols. It derives from a 2-naphthol.
The molecule <smiles>O=C1CCCO1</smiles> is A  butan-4-olide that is tetrahydrofuran substituted by an oxo group at position 2. It has the role of metabolite. It has the role of neurotoxin. It is also related to or classified as butan-4-olide.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)OCCC2CC(OC2=O)(C)C</smiles> is a butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.
The molecule <smiles>CC[C@@H](C(=O)[O-])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 acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2S)-ethylmalonyl-CoA. It is a carboxylic acid anion and an omega-carboxyacyl-CoA(5-). It is a conjugate base of a (S)-ethylmalonyl-CoA.
The molecule <smiles>CC1=C([C@@](CC[C@@H]1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C</smiles> is a retinoid that is all-trans-retinoic acid which has been hydroxylated at the 4-pro-S position and at the 16 position. It is a retinoid, a monocarboxylic acid, a primary alcohol and a secondary allylic alcohol. It derives from an all-trans-4-hydroxyretinoic acid. It is a conjugate acid of a (4S)-4,16-dihydroxyretinoate.
The molecule <smiles>COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O</smiles> is a member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has a role as an anti-inflammatory agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a formononetin. It is a conjugate acid of a 2'-hydroxyformononetin(1-).
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a pimeloyl-CoA.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.
The molecule <smiles>C[N+]1(CCCCC1)CCc1ccc(NC(=O)CCCC(O)=O)cc1</smiles> is A dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. Its functional parent is glutaric acid. It is also related to or classified as dicarboxylic acid monoamide, piperidinium ion.
The molecule <smiles>C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+).
The molecule <smiles>ClCCCl</smiles> is A member of the class of chloroethanes substituted by two chloro groups at positions 1 and 2. It has the role of mutagen. It has the role of non-polar solvent. It has the role of hepatotoxic agent. It is also related to or classified as chloroethanes.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)CSC(=O)CCCCCCCCCCCCCCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexadecanoyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>C(CC[NH3+])CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation obtained by protonation of both amino groups of lysine. It is a conjugate acid of a lysinium(1+).
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6. It has been isolated from Microdiplodia species. It has a role as a metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
The molecule <smiles>CC(C)(C)C(/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O</smiles> is a member of the class of triazoles that is 1,2,4-triazole which is substituted at position 1 by a 1-(p-chlorophenyl)-3-hydroxy-4,4-dimethylpent-1-en-2-yl group. It is a member of monochlorobenzenes, a secondary alcohol and a member of triazoles.
The molecule <smiles>C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)O)O)C</smiles> is a steroid acid, a monocarboxylic acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a canrenoate.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([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(SCCNC(CCNC(=O)[C@@H](C(COP([O-])(=O)[O-])(C)C)O)=O)=O)C)[H])C)O)[H])C</smiles> is an S-acyl-4'-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-choloyl-4'-phosphopantetheine; major species at pH 7.3. It is also related to or classified as S-acyl-4'-phosphopantetheine(2-) .
The molecule <smiles>O=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C(CCCC)O)[O-]</smiles> is A HETE anion that is the conjugate base of 16-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HETE anion.