mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an octanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and an octanoic acid.
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)CS(O)(=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of sulfoacetic acid. Its functional parent is coenzyme A. Its functional parent is sulfoacetic acid. It is a conjugate acid of sulfoacetyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(C2(C)C)NC4=CC=CC=C43)Cl)C=C</smiles> is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an olefinic compound, an organochlorine compound and a fischerindole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a N-acyl-(4E,14Z)-sphingadienine in which the N-acyl group is specified as octadecanoyl. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-(4E,14Z)-sphingadienine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
The molecule <smiles>CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\\C</smiles> is a macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has a role as an immunosuppressive agent, an antifungal agent and a bacterial metabolite. It is a macrolide, an ether, a lactol and a secondary alcohol.
The molecule <smiles>C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. It has a role as a fundamental metabolite.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26 positions and (Z)-double bonds at the 10- and 16-positions. It is also related to or classified as phytofluene .
The molecule <smiles>O=C1NC(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)O[C@@H]2O[C@H]([C@H](OC)[C@H]([C@H]2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C</smiles> is Muraminomicin I. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(O[C@@H](CC3=O)C4=CC=CC=C4)C(OC)=C(OC)C2)CO</smiles> is Andrographidin A. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-38797. It is also related to or classified as benzenes, ring assembly, azetidines.
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.[Na+]</smiles> is the sodium salt of L-thyroxine. It is used as replacement therapy in the treatment of hypothyroidism. It contains a L-thyroxine(1-).
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl group. A glutamine analogue antimetabolite, it interferes with glutamate metabolism and several glutamate-dependent synthetic enzymes. It is obtained as a fermentation product of Streptomyces sviceus bacteria. It has a role as an antimetabolite, a metabolite, an antineoplastic agent, an EC 2.3.2.2 (gamma-glutamyltransferase) inhibitor, an antimicrobial agent, an antileishmanial agent and a glutamine antagonist. It is a member of isoxazoles, an organochlorine compound and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[C@H]1(OP(=O)(O)O)[C@H](OP(O)(=O)O)[C@@H](OP(O)(=O)O)[C@@H]([C@H]([C@H]1OP(O)(=O)O)O)O</smiles> is A myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 2-, 5- and 6-positions. It has the role of plant metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,2,5,6-tetrakisphosphate(8-). It is also related to or classified as myo-inositol tetrakisphosphate.
The molecule <smiles>CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a ubiquinol in which the polyprenyl substituent is decaprenyl. It has a role as a metabolite and a biomarker. It is a polyprenylhydroquinone and an ubiquinol.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C</smiles> is a retinoic acid in which the exocyclic double bonds have 7E,9Z,11E,13E geometry. It has a role as an antineoplastic agent, a retinoid X receptor agonist, a metabolite and a keratolytic drug. It is a conjugate acid of a 9-cis-retinoate.
The molecule <smiles>CCCCCCCC/C=C\\CCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (3Z)-dodec-3-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (3Z)-dodec-3-en-1-yl hydrogen sulfate.
The molecule <smiles>OC(=O)[C@@](N)(C(C(C(O)=O)([2H])[2H])([2H])[2H])[2H]</smiles> is L-glutamic acid-d5. It is also related to or classified as L-glutamic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>S(CC[C@H](N)C(O)=O)C([2H])([2H])[2H]</smiles> is L-methionine-d3. It is also related to or classified as L-methionine . It is also related to or classified as deuterated compound.
The molecule <smiles>CCCC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, a propyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is A ribonucleoside triphosphate oxoanion that is the trianion of adenosine 5'-triphosphate arising from deprotonation of three of the four free triphosphate OH groups. It has the role of cofactor. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of ATP(4-). It is also related to or classified as ribonucleoside triphosphate oxoanion.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-aspartic acid.
The molecule <smiles>C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O</smiles> is a piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has a role as a muscle relaxant and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom. It is also related to or classified as maltotetraose tetrasaccharide.
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)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)O)O)O</smiles> is a linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->3)- and beta-(1->4)-linkages.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCC1=CC=CC=C1</smiles> is 19-phenyl nonadecanoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>Cl[Ru-2](Cl)(Cl)(Cl)(Cl)Cl</smiles> is a perchlorometallate anion having six chlorines and ruthenium(IV) as the metal component. It is a perchlorometallate anion and a ruthenium coordination entity.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a linear trisaccharide consisting of three D-mannose units joined by beta-(1->2)-linkages (with alpha-configuration at the reducing-end anomeric centre). Present in the cell wall phosphomannan of Candida albicans. It has a role as an epitope.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC=C(C=C2)O</smiles> is the monobenzyl ether of hydroquinone. It is used as a topical drug for medical depigmentation. It has a role as a melanin synthesis inhibitor and a dermatologic drug. It derives from a hydroquinone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> is (3R,9S,10S)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O</smiles> is the conjugate base of 13-hydroxydocosanoic acid. It is a hydroxy monocarboxylic acid anion and a hydroxy fatty acid anion. It derives from a behenate. It is a conjugate base of a 13-hydroxydocosanoic acid.
The molecule <smiles>CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2</smiles> is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is also related to or classified as bornane monoterpenoid, bridged compound.
The molecule <smiles>[C@]1([C@@](C(OC1)=O)([C@@H](CCCCCCC)O)[H])(CO)[H]</smiles> is SCB2. It is also related to or classified as primary alcohol . It is also related to or classified as butan-4-olide.
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)C(=O)C(C)C</smiles> is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It derives from a pentan-3-one.
The molecule <smiles>OC1OC(=CC(=C1)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCCCC(=O)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-hexanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a metabolite. It is a monocarboxylic acid anion and a N-acylglycinate. It is a conjugate base of a N-hexanoylglycine.
The molecule <smiles>COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1</smiles> is A purine 2'-deoxyribonucleoside having O(6)-methylguanine as the nucleobase. Its functional parent is guanine. It is also related to or classified as purine 2'-deoxyribonucleoside .
The molecule <smiles>C(\C=C\C([H])=O)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[H])\C)\C)/C)/C</smiles> is an apo carotenoid that is the dialdehyde obtained by reduction of the terminal methyl ester and carboxy groups of bixin. It has the role of plant metabolite. Its functional parent is bixin.  It is also related to or classified as enal . It is also related to or classified as dialdehyde, apo carotenoid.
The molecule <smiles>C1CC\\2=NC1C3CCC(=N3)/C=C\\4/CCC(=N4)/C=C\\5/CC/C(=C2)/N5</smiles> is a tetrapyrrole fundamental parent that is the core macrocycle of vitamin B12. It has a role as a cofactor. It is a member of corrins and a tetrapyrrole fundamental parent.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(C(C=4C5=C(C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=CC=C5)C(O)=C(C4C)C(=O)C)=C(C(=C3O)C(=O)C)C)C=CC2)CO</smiles> is Labadoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O</smiles> is a Cy3 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(3)(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)CCN)O</smiles> is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. It derives from a beta-alanine. It is a conjugate acid of a beta-alanyl-CoA(3-).
The molecule <smiles>CCN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate (dCTP); major species at pH 7.3. It is a conjugate base of a dCTP(3-).
The molecule <smiles>C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)OCC3=CC=CC=C3</smiles> is the benzyl ester of cetraxate. It is a benzyl ester and a member of cetraxates. It is a conjugate base of a benzyl cetraxate(1+).
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2</smiles> is a member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a benzylidene group. It has a role as a plant metabolite. It is a member of styrenes and a member of chalcones.
The molecule <smiles>CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion resulting from deprotonation of the three diphosphate OH groups of (E)-2-methylgeranyl diphosphate. It is also related to or classified as organophosphate oxoanion.
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)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,6-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\\[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O</smiles> is a trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(14-).
The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO</smiles> is an L-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as L-altropyranose .
The molecule <smiles>C[N+](C)(C)[C@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is a D-phenylalanine derivative obtained by trimethylation of the amino function of D-phenylalanine. It is a phenylalanine betaine and a D-phenylalanine derivative. It is an enantiomer of a L-phenylalanine betaine.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@H](C)CO</smiles> is N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C</smiles> is a tetracyclic triterpenoid with formula C30H40O2 that is isolated from the roots of Gentiana dahurica and Gentiana macrophylla. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, an olefinic compound and a monocarboxylic acid.
The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O</smiles> is A peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>O=C1C=2N=CNC2N=C3N=CC=CN31</smiles> is A pyrimidopurinone adduct bearing an oxo substituent at position 10. Its functional parent is guanine. It is also related to or classified as oxopurine.
The molecule <smiles>CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of 1-deoxy-D-xylulose 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[O]S([O-])(=O)=O</smiles> is tetraoxidosulfate(.1-). It is also related to or classified as sulfur oxoanion, inorganic radical anion, sulfur oxide.
The molecule <smiles>C[C@]12CCC[C@]([C@@H]1CC[C@@]3([C@@H]2CCC4=COC=C43)C)(C)C(=O)O</smiles> is a tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has a role as a metabolite and an androgen antagonist. It is a tetracyclic diterpenoid, a monocarboxylic acid and a cyclic ether.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C)O</smiles> is a C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a C21-steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
The molecule <smiles>[H][C@]12CC(=O)N1[C@H](C([O-])=O)\C(O2)=C\C[NH3+]</smiles> is zwitterionic form of clavaminic acid. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC/C=C\\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,cis-5-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of trans-3-cis-5-octadienoyl-CoA; major species at pH 7.3. It is a (3E,5Z)-dienoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-cis-5-octadienoyl-CoA.
The molecule <smiles>CC(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-]</smiles> is dicarboxylate anion of (S)-2-acetamido-6-oxopimelic acid; major species at pH 7.3. It is a conjugate base of a (S)-2-acetamido-6-oxopimelic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C(/C)COP(O)(=O)OP(O)(O)=O</smiles> is an alkyl diphosphate where the alkyl group is specified as (E)-2-methylgeranyl. Its functional parent is geraniol. It is a conjugate acid of (E)-2-methylgeranyl diphosphate(3-). It is also related to or classified as alkyl diphosphate.
The molecule <smiles>C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl</smiles> is a member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. It has a role as a metabolite and an EC 2.7.1.33 (pantothenate kinase) inhibitor. It is an organochlorine compound and a member of 1,4-benzoquinones.
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=NC=C4</smiles> is N-[[(3S,9R,10S)-16-benzamido-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-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>CC(C)C1=CC=C(C=C1)N</smiles> is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite.
The molecule <smiles>C([C@H](C(=O)O)N)N</smiles> is a 3-aminoalanine that has R configuration. It is a 3-aminoalanine and a D-alanine derivative. It is an enantiomer of a 3-amino-L-alanine. It is a tautomer of a 3-amino-D-alanine zwitterion.
The molecule <smiles>C1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=CC=N3</smiles> is a quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group. It has a role as an antineoplastic agent and an EC 4.6.1.2 (guanylate cyclase) inhibitor. It is a quinolone, an aminoquinoline, an aromatic amine and a member of p-quinones.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O)O</smiles> is a C-glycosyl compound that is flavone substituted by hydroxy group at position 5, a methoxy group at position 7, a beta-D-glucopyranosyloxy group at position 4' and a beta-D-oliopyranosyl moiety at position 6. Isolated from Drymaria diandra, it exhibits natioxidant activity. It has a role as a metabolite and an antioxidant. It is a C-glycosyl compound, a monomethoxyflavone, a monohydroxyflavone and a glycosyloxyflavone.
The molecule <smiles>O(C(=O)[C@@](N([2H])[2H])(C(C(O[2H])=O)([2H])[2H])[2H])[2H]</smiles> is L-aspartic acid-d7. It is also related to or classified as L-aspartic acid . It is also related to or classified as deuterated compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the N-acyl group is specified as tetracosanoyl. It is a conjugate base of a N-tetracosanoylsphingosine 1-phosphate.