mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-asparagine. Its functional parent is L-threonine. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
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)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-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,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C2=CC=CC=C2N(C1=CC(=O)COC(=O)C3=CC=C(C=C3)O)C)C</smiles> is 4-hydroxybenzoic acid [2-oxo-3-(1,3,3-trimethyl-2-indolylidene)propyl] ester. It is also related to or classified as 4-hydroxybenzoate ester .
The molecule <smiles>O[Mo](=O)(=O)[O-]</smiles> is a monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a molybdic acid. It is a conjugate acid of a molybdate.
The molecule <smiles>COC1=CC2=C(C=C1)OC[C@H]([C@@H]2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O.[K+]</smiles> is an organic potassium salt of torvanol A hydrogen sulfate. Isolated from the fruits of Solanum torvum, it exhibits antiviral activity against herpes simplex virus type 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It contains a torvanol A(1-).
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O</smiles> is an adenosine 5'-phosphate obtained by formal condensation of the hydroxy group of thiamine with the triphosphate group of ATP. It derives from an ATP and a thiamine(1+). It is a conjugate acid of an adenosine thiamine triphosphate(2-).
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C</smiles> is a member of the class of rifamycins that exhibits antibiotic and antitubercular properties. It has a role as a bacterial metabolite, an antimicrobial agent and an antitubercular agent. It is a member of rifamycins, an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and an organic heterotetracyclic compound. It is a conjugate acid of a rifamycin SV(1-).
The molecule <smiles>CC(=CC[C@H](CC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=CC=C3O)O)O)OC)C(=C)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a trihydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is a hexadec-9-enoic acid in which the double bond at position C-9 has cis configuration. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia galeata metabolite, a human blood serum metabolite, an algal metabolite and an Escherichia coli metabolite. It is a conjugate acid of a palmitoleate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 all-cis-icosa-8,11,14-trienoic acid. It has a role as a human metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of an (8Z,11Z,14Z)-icosatrienoyl-CoA(4-).
The molecule <smiles>C1(=C(O)C(NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)=O)O</smiles> is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxyuracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite. Its functional parent is dUMP. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O</smiles> is 2,3-diacetyloxybenzoic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as benzoic acids, salicylates.
The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]</smiles> is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.
The molecule <smiles>C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)NC(=O)CBr)CC(=O)O)CC(=O)O</smiles> is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.
The molecule <smiles>CC(C(=O)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 acyl-CoA(4-) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylacetoacetyl-CoA.
The molecule <smiles>CC(C)CCCCCCCNS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (8-methylnonyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of an (8-methylnonyl)sulfamate.
The molecule <smiles>CC(C(O)=O)c1ccc(cc1)C1CCCC(C1)=NO</smiles> is A monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has the role of non-steroidal anti-inflammatory drug. Its functional parent is hydratropic acid. It is also related to or classified as ketoxime . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O</smiles> is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has a role as an Arabidopsis thaliana metabolite. It is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 26-hydroxy steroid. It derives from a brassinolide.
The molecule <smiles>C[C@H]1[C@H](OC(=O)CCC=CC[C@H](C(=O)N1C)CC(=O)NCC2=CC=C(C=C2)Cl)C3=CC=CC=C3</smiles> is LSM-36770. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is an androstanoid that is the acetate derivative of testosterone. It has a role as a human metabolite. It is a sterol ester, an androstanoid and a 3-oxo-Delta(4) steroid. It derives from a testosterone.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane.
The molecule <smiles>C[C@@H]1C[C@H](CC(C1=O)(C)C)O</smiles> is a member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has a role as a bacterial metabolite.
The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)CO)C(=O)O</smiles> is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A44 (2-) (diacid form).
The molecule <smiles>C1C[C@@H]2COC(=O)[C@@H](CC=CCCC(=O)N2C1)CC(=O)NCC3=CC=C(C=C3)Cl</smiles> is LSM-36769. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(CCCC(CO)O)C(NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)=O</smiles> is A pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 2'-deoxyuridine. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>c1c[nH+]c[nH]1</smiles> is an imidazolium ion that is the cation resulting from protonation at the 3-position of 1H-imidazole. It is a conjugate acid of 1H-imidazole. It is also related to or classified as imidazolium ion.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])[NH3+])N</smiles> is zwitterionic form of L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-kynurenine.
The molecule <smiles>C/C(=C\\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C)/C=C</smiles> is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
The molecule <smiles>C1=C(NC(=C1)O)C(=O)[O-]</smiles> is a pyrrolecarboxylate that is the conjugate base of 5-hydroxypyrrole-2-carboxylic acid. It is a conjugate base of a 5-hydroxypyrrole-2-carboxylic acid.
The molecule <smiles>CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C</smiles> is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound.
The molecule <smiles>C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3</smiles> is an azamacrocycle consisting of two cyclam rings connected by a 1,4-phenylenebis(methylene) linker. It is a CXCR4 chemokine receptor antagonist and a hematopoietic stem cell mobilizer. It is used in combination with grulocyte-colony stimulating factor (G-CSF) to mobilize hematopoietic stem cells to the perpheral blood for collection and subsequent autologous transplantation in patients with non-Hodgkin's lymphoma and multiple myeloma. It has the role of C-X-C chemokine receptor type 4 antagonist. It has the role of antineoplastic agent. It has the role of immunological adjuvant. It has the role of anti-HIV agent. Its functional parent is 1,4,8,11-tetraazacyclotetradecane. It is also related to or classified as benzenes, crown amine, azacycloalkane, secondary amino compound, tertiary amino compound, azamacrocycle.
The molecule <smiles>Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@H](c23)c2cc(O)cc(O)c2)c2ccc(O)cc2)cc1</smiles> is A stilbenoid that is the (+)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. Its functional parent is trans-resveratrol. It is also related to or classified as polyphenol, stilbenoid, 1-benzofurans.
The molecule <smiles>CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O</smiles> is LSM-36830.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NNC(=O)C2=CC=CS2)Cl</smiles> is N'-[(2-chlorophenyl)-oxomethyl]-2-thiophenecarbohydrazide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl (arachidonoyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-).
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N</smiles> is a dipeptide formed from L-methionine and L-alanine residues. It has a role as a metabolite. It derives from a L-methionine and a L-alanine. It is a tautomer of a Met-Ala zwitterion.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[K+].[K+].[K+]</smiles> is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous).
The molecule <smiles>C[C@@H]1CN([C@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
The molecule <smiles>OC(C(O)=O)=C(C)C</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is 3-methylbut-2-enoic acid in which the hydrogen at position 2 has been replaced by a hydroxy group. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as 2-hydroxy monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(C)(C1CC2=C(C=C3C(=C2O1)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)OC)O</smiles> is a a methoxyisoflavone that is a 7-methoxyisoflavone compound arising from enzyme-mediated epoxidation/cyclisation of 7-O-methylluteone. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from a luteone.
The molecule <smiles>O=C\1NC(C(=O)[N-]/C1=C/C=2C=3C(NC2C(C=C)(C)C)=CC=C(C3)CC=C(C)C)=C</smiles> is major microspecies at pH 7.3. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing two alpha-hydroxy substituents at position 3 and 12. It has a role as a marine metabolite, a rat metabolite and a xenobiotic metabolite. It is an allo-bile acid, a 12alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a C24-steroid. It is a conjugate acid of an allodeoxycholate.
The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)OS(=O)(=O)O</smiles> is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has a role as a human xenobiotic metabolite. It is a steroid sulfate, a 17-oxo steroid, an androstanoid, a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a dehydroepiandrosterone. It is a conjugate acid of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)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 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriacontapentaenoyl-CoA.
The molecule <smiles>CC(C)(C)C1=C(C=CC(=C1)O)OC</smiles> is an aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the methoxy group is replaced by a tert-butyl group. It is a member of phenols and an aromatic ether.
The molecule <smiles>C[C@H]1N[C@H](CN[C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O</smiles> is A dihydroxypyrrolidine that is 5-methylpyrrolidine-3,4-diol bearing a {[(1R)-2-hydroxy-1-phenylethyl]amino}methyl substituent at position 2. It is also related to or classified as dihydroxypyrrolidine.
The molecule <smiles>CC(C(C1=CC(=C(C=C1)O)OC)O)N</smiles> is 4-(2-amino-1-hydroxypropyl)-2-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
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)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O</smiles> is a branched amino hexasaccharide comprising a linear pentasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
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=CC=CC=C3</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-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]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC(COC2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)CO)CO</smiles> is A glycosylglycerol that is glycerol in which the hydroxy groups at positions 1 and 2 have been converted into the corresponding L-fucopyranoside and D-glucopyranoside derivatives, respectively. Its functional parent is D-glucopyranose. Its functional parent is fucopyranose. It is also related to or classified as glycosylglycerol.
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A cyclic carotene obtained by the cyclisation of lycopene. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as carotenoid beta-end derivative . It is also related to or classified as cyclic carotene.
The molecule <smiles>C(C(C(=O)[O-])O)(C(=O)[O-])O</smiles> is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]</smiles> is a phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is a conjugate base of a picric acid.
The molecule <smiles>C(CCCCCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCCCCO</smiles> is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxydotriacontanoic acid, obtained by deprotonation of the carboxy group. It is an omega-hydroxy fatty acid anion, an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxydotriacontanoic acid.
The molecule <smiles>C1C=NC=N1</smiles> is imidazole tautomer which has the migrating hydrogen at position 4. It is also related to or classified as imidazole .
The molecule <smiles>O=C1CCCCCN1</smiles> is A member of the class of caprolactams that is azepane substituted by an oxo group at position 2. It has the role of human blood serum metabolite. It is also related to or classified as caprolactams.
The molecule <smiles>CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1</smiles> is A phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of first generation antipsychotic. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is also related to or classified as piperidines, phenothiazines.
The molecule <smiles>O=C(C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](OC)O1)O)O)OC(C)=O</smiles> is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is also related to or classified as beta-D-galactoside . It is also related to or classified as O-acyl carbohydrate, monosaccharide derivative.
The molecule <smiles>C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)[NH2+]C(=O)C2=C(C(=CC=C2)O)O)[NH2+]C(=O)C3=C(C(=CC=C3)O)O)[NH2+]C(=O)C4=C(C(=CC=C4)O)O.[Fe]</smiles> is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)O</smiles> is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 2. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an androstanoid, a 2alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a testosterone.
The molecule <smiles>CN[C@@H](CCC(=O)O)C(=O)O</smiles> is a N-methyl-L-alpha-amino acid with L-glutamic acid as the amino acid component. It has a role as a bacterial xenobiotic metabolite. It is a N-methyl-L-alpha-amino acid and a methyl-L-glutamic acid. It is a conjugate acid of a N-methyl-L-glutamate(1-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-serine. Its functional parent is L-serine. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C</smiles> is 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)[NH3+]</smiles> is the conjugate acid of L-tryptophanamide arising from protonation of the alpha-amino group; major species at pH 7.3. It is a conjugate acid of a L-tryptophanamide.
The molecule <smiles>C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3</smiles> is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has a role as a fungal xenobiotic metabolite.
The molecule <smiles>C(=[N-])=O</smiles> is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid.
The molecule <smiles>COC1=C(C2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)OC)O</smiles> is a member of the class of xanthones that is swertianin in which the hydroxy group at position 2 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a member of xanthones, an aromatic ether and a polyphenol. It derives from a swertianin.