mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1C(=O)[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)NC(=O)C)O</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose.
The molecule <smiles>CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1</smiles> is Marianin A. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a cinnamate ester, a beta-D-glucoside, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a peonidin.
The molecule <smiles>CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C</smiles> is a member of 1-benzofurans and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an agrochemical and a nematicide.
The molecule <smiles>C(=O)([O-])C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> is A 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)[O-])C(=O)[O-])CO)O)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a conjugate base of a (S)-malyl N-acetyl-alpha-D-glucosaminide.
The molecule <smiles>[H][C@@]12CCC[C@]3(CCC[C@]3([H])[C@@H](C)\C=C\[C@@H](O)\C=C(Cl)\CCOC(=O)\C(C)=C\C1)N2</smiles> is Pinnarine. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO</smiles> is Kaempferol 3-sophoroside-7-(2''-ferulylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC(=O)C)OC)OC)\\C)C</smiles> is an avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. It is an avermectin analogue, a semisynthetic derivative, a member of acetamides, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])/C(=C/[O-])/C=C/C(=O)C(=O)O</smiles> is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
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)CO)O)O)O)O</smiles> is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-glucose.
The molecule <smiles>C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O</smiles> is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is beta-sitostenone. It has the role of metabolite. It is also related to or classified as C29-steroid . It is also related to or classified as steroid .
The molecule <smiles>COC(=O)[C@H](CCC(=O)O)N</smiles> is a L-glutamyl ester that is the alpha-methyl ester derivative of L-glutamic acid. It is a dicarboxylic acid monoester, a methyl ester and a L-glutamyl ester.
The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside. It is also related to or classified as D-galactoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has a role as a metabolite. It is an enoate ester, a monocarboxylic acid amide and a methyl ester. It derives from a 3-amino-L-alanine.
The molecule <smiles>C[C@H](CCC1=CC=C(C=C1)O)NC[C@@H](C2=CC=C(C=C2)O)O</smiles> is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have R configuration. It is the most active of the four diastereoisomers that make up the animal feed additive ractopamine. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is an enantiomer of an ent-butopamine.
The molecule <smiles>C[NH+](CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of a bromhexine.
The molecule <smiles>CCCCCCCCC/C=C\\C(=O)N1CCCCC1</smiles> is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the nitrogen of piperidine. It is a fatty amide, an enamide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.
The molecule <smiles>O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C([C@@H](OC(=O)C)CC4)(C)C)(CC3)[H])C)(CC2)[H])C)(CC5=C1OC(=CC5=O)C)[H])C</smiles> is Chevalone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)NC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Na+].[O-]C1=NC(O)=NC1(C=2C=CC=CC2)C=3C=CC=CC3</smiles> is phenytoin sodium. It has the role of anticonvulsant. It is also related to or classified as organic molecular entity.
The molecule <smiles>C([NH3+])CCP(=O)([O-])O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of (3-aminopropyl)phosphonic acid; the major species at pH 7.3. Its functional parent is phosphonate(2-). It is also related to or classified as zwitterion .
The molecule <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O</smiles> is A prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. Its functional parent is prostaglandin A1. It is a conjugate acid of 20-hydroxyprostaglandin A1(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as prostaglandins A .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched thirteen-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and three glucosamine residues, one of which is acetylated and another is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from E. coli strain F576. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>CC1=C(C=2C(=CN=C(NC=3C=CC=C(C3)S(N)(=O)=O)N2)F)S\C(=N\C)\N1</smiles> is asnuciclib. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C</smiles> is a phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine, a N-methylpiperazine and a sulfonamide.
The molecule <smiles>CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a nitramine that is methylamine in which one of the hydrogens attached to the nitrogen is substituted by a nitro group while the other is substituted by a 2,4,6-trinitrophenyl group. A yellow crystalline powder, it is a high explosive, capable of being detonated by friction, shock, or a spark. It has a role as an explosive.
The molecule <smiles>CC(=C)[C@@H](CCC(C)=O)CC(O)=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. Its functional parent is (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of (3S)-3-isopropenyl-6-oxoheptanoate. It is also related to or classified as 3-isopropenyl-6-oxoheptanoic acid .
The molecule <smiles>OC(=O)CC(N)CC=1C=2C(NC1)=CC=CC2</smiles> is 3-Amino-4-(1H-indol-3-yl)butanoic Acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC[C@](C)(O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is the anion formed by deprotonating carboprost at the carboxyl proton. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is (3R,9R,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin A1. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C1=CC=C(C=C1)C2CCC3=CC(=CC=C3O2)OC=4C=CC(=CN4)\N=C(\CN5CCC(CC5)O)/O</smiles> is ORM-10962. It has the role of ion transport inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)[O-]</smiles> is a steroid sulfate oxoanion that is the conjugate base of epiandrosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a mouse metabolite and a human metabolite. It is a conjugate base of an epiandrosterone sulfate.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/C)C</smiles> is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a geranyl group at position 6. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.
The molecule <smiles>OC(=O)CC(N)CCCCN</smiles> is 3,7-Diaminoheptanoic Acid. 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]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=C(ON=C3C)C</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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]-3-(3,5-dimethyl-4-isoxazolyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CCC(C)C)O2</smiles> is A 3beta-hydroxy-Delta(5)-steroid that is furostan carrying a double bond between positions 5-6 and hydroxy groups at positions 3beta and 22R. It has the role of plant metabolite. Its functional parent is (16S)-hydroxy-22-oxocholesterol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as C27-steroid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, trisaccharide derivative.
The molecule <smiles>[C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin A1, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin A1(1-). It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC(C)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC</smiles> is a 1,2-diacyl-sn-glycerol where butyryl and oleoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a butyrate ester. It derives from an oleic acid and a butyric acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=C(C=C3)F</smiles> is N-[(4R,7R,8S)-5-[(4-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCNC(=O)N1[C@H]([C@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> is (2R,3R)-2-(hydroxymethyl)-3-phenyl-N-propyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(N)CCP(=O)(O)O</smiles> is A phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 3-aminopropyl group. It is a partial agonist of GABAB receptors. It has the role of GABAB receptor agonist. Its functional parent is phosphonic acid. It is also related to or classified as phosphonic acids, primary amino compound.
The molecule <smiles>[C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O</smiles> is A prostaglandin E derivative that is prostaglandin E1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It has the role of mammalian metabolite. Its functional parent is prostaglandin E1. It is a conjugate acid of 20-hydroxyprostaglandin E1(1-). It is also related to or classified as secondary allylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as prostaglandins E . It is also related to or classified as triol.
The molecule <smiles>O(C[C@@H](COC(CCCCCCCCCCC)=O)OC(CCCCCCCCCCC)=O)P(OP(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(N=C(C=C2)N)=O)(=O)O)(=O)O</smiles> is A CDP-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as dodecanoyl. It has the role of Mycoplasma genitalium metabolite. Its functional parent is dodecanoic acid. It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>CC1=C(C=C(C=C1)O)CCC2[C@@H]3CCC(=O)[C@]3(CCC2=O)C</smiles> is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3. It is a seco-androstane, a member of phenols and a cyclic ketone.
The molecule <smiles>COC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has a role as an explosive.
The molecule <smiles>OC=1C(=C(CCCCCCCC=CCC=CCC=C)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-pentadeca-8,11,14-trienyl benzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O</smiles> is conjugate base of prostaglandin E1. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC3=CC=CC=C3)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CNC=N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CC(N)=O)C(O)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)NC1=O)[C@@H](C)O)[C@@H](C)CC</smiles> is an insulin that is produced in the pancreas and involved in regulating the metabolism of carbohydrates (particularly glucose) and fats. Commonly thought of as a protein, it consists of two peptide chains, one containing 21 amino acid residues and the other containing 30; the chains are joined together by 2 disulfide bonds. Recombinant insulin is identical to human insulin, but is synthesised by inserting the human insulin gene into E. coli, which then produces insulin for human use. It is used in the treatment of type I and type II diabetes. It has the role of hypoglycemic agent. It is also related to or classified as insulin.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a monohydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy and oxo groups at positions 3 and 7 respectively. It is a monohydroxy-5beta-cholanic acid and an oxo-5beta-cholanic acid. It is a conjugate acid of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oate.
The molecule <smiles>CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)[O-]</smiles> is the conjugate base of N-acetyl-D-tryptophan; major species at pH 7.3. It derives from a D-tryptophanate. It is a conjugate base of a N-acetyl-D-tryptophan. It is an enantiomer of a N-acetyl-L-tryptophanate.
The molecule <smiles>O([C@@H](C[N+](C)(C)C)CC([O-])=O)C(=O)C([2H])([2H])[2H]</smiles> is acetyl-L-carnitine-d3. It is also related to or classified as O-acetylcarnitine . It is also related to or classified as deuterated compound.
The molecule <smiles>O1C(C(O)CC2=C1C=C(OC)C=C2OC)C3=CC=C(OC)C=C3</smiles> is 2H-1-Benzopyran-3-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(/C(=C/C=C(/C(O)=O)\O)/C)=O</smiles> is A muconic semialdehyde that is 6-oxohexa-2,4-dienoic acid which is substituted by a hydroxy group at position 2 and a methyl group at position 5 (the 2Z,4E isomer). It is a conjugate acid of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoate. It is also related to or classified as muconic semialdehyde.
The molecule <smiles>[C@H]1([C@H]([C@H](O)CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is prostaglandin E1(1-). It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC1=CC(=CC=C1C2=CC=C(C=C2)S(C)(=O)=O)OCC3=NN=C(N3C=4C=CC=NC4)SC5CCCC5</smiles> is NMS-873. It has the role of EC 3.6.4.* (hydrolases acting on ATP; involved in cellular and subcellular movement) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(NCC(O)=O)\C=C\CCCCCCCCCCCCC</smiles> is Deoxycommendamide (putative) or in source fragment-H2O observed in AGP sample. It is also related to or classified as N-acyl-amino acid.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)NCCCCCC(=O)O</smiles> is a sulfonamide consisting of hexanoic acid with a 4-aminobenzenesulfonamido group at its 6-position. It has a role as a hapten. It is a monocarboxylic acid and a sulfonamide.
The molecule <smiles>CC1=C2C=C3[C@@]([C@@H](C(=N3)C=C4[C@@]([C@@H](C(=CC5=NC(=CC(=C1CCC(=O)O)[N-]2)C(=C5C)CCC(=O)O)[N-]4)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Fe]</smiles> is a heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has a role as a bacterial metabolite. It is a conjugate acid of a 12,18-didecarboxysiroheme(6-).