mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=CC=C1)NC(=O)CCC(=O)OCC2=CC=C(C=C2)Br</smiles> is 4-(3-methylanilino)-4-oxobutanoic acid (4-bromophenyl)methyl ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C12=NC(=NC1(C(=O)NC(=O)N2)O)[O-]</smiles> is the conjugate base of 5-hydroxyisouric acid. It is a urate(1-) and an oxopurine. It is a conjugate base of a 5-hydroxyisouric acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=C(C=C4)OC</smiles> is N-[(4R,7R,8S)-8-methoxy-5-[(4-methoxyphenyl)methyl]-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C=CC(=C(C1=O)C(=O)O)OC</smiles> is a member of methylpyridines and a pyridone. It derives from a nicotinic acid. It is a conjugate acid of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate.
The molecule <smiles>O(C(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)C</smiles> is cis-5,8,11-Eicosatrienoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)OC)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)OC</smiles> is a biflavonoid that is a dimer resulting from the coupling of 7,4'-dimethoxy-5-hydroxy-6-methylflavone and 5,7,4'-trihydroxyflavone resulting in a bond between C-3' of the methoxyphenyl ring and C-8 of the chromene ring respectively. Isolated from Cephalotaxus wilsoniana, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a biaryl, a hydroxyflavone and a methoxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (3Z,6Z,9Z,12Z,15Z,18Z)-docosahexaenoyl respectively.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)N</smiles> is a tripeptide composed of L-glutamic acid, L-phenylalanine and L-valine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-phenylalanine and a L-valine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H](C(=O)[C@H](O2)CO)O)O)O</smiles> is a beta-D-glucan consisting of (1->4)-beta-D-glucan in which the residue at the non-reducing end has undergone formal dehyderogenation resulting on conversion of the hydroxy group at position 4 to the corresponding ketone.
The molecule <smiles>[Se](CCC(C(O)=O)N)[Se]CCC(C(O)=O)N</smiles> is A diselenide resulting from the dehydrogenation reaction between two units of 2-amino-4-selanylbutanoic acid. It has the role of antibacterial agent. It has the role of marine metabolite. It has the role of bacterial metabolite.  It is also related to or classified as diselenide . It is also related to or classified as selenoamino acid.
The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=O)C1(C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)[O-]</smiles> is a member of the class of quinoline N-oxides that is 3-hydroxy-2-methyl-1-oxo-1lambda(5)-quinolin-4-one carrying an additional (2E,6E)-farnesyl group at position 3. It has a role as a bacterial metabolite. It is a quinolone, a quinoline N-oxide, an olefinic compound, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)CC3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> is [(2S,3R)-1-methylsulfonyl-3-phenyl-6-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H]([C@H](CCCCCC(=O)[O-])O)O</smiles> is conjugate base of 7(S),8(S)-DiHODE arising from deprotonation of the carboxylic acid function. It is a hydroxy monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 7(S),8(S)-DiHODE.
The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)CO</smiles> is an oxysterol that is 7-ketocholesterol which is substituted by a hydroxy group at position 26 and has R-configuration at position 25. It has a role as a human xenobiotic metabolite. It is a 26-hydroxy steroid, an oxysterol, a 7-oxo steroid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>CC(C)(CCCC(=C)C=C)O</smiles> is a monoterpenoid that is oct-7-en-2-ol substituted by a methyl group at position 2 and a methylidene group at position 6 respectively. It has a role as a plant metabolite and a fragrance. It is a monoterpenoid and a tertiary alcohol.
The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C=C)C)C)CCC(=O)[O-])/N/C1=C\\C4=NC(=O)C(=C4C=C)C)CCC(=O)[O-]</smiles> is a linear tetrapyrrole anion obtained by deprotonation of the two carboxy groups of mycobilin b; major species at pH 7.3. It is a dicarboxylic acid dianion and a linear tetrapyrrole anion. It is a conjugate base of a mycobilin b.
The molecule <smiles>O(C1=CC(\C=C\C(=O)NCCCCN=C(N)N)=CC(OC)=C1O)C</smiles> is Sinapoylagmatine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]([C@@]1(C(=O)N[C@@](C(=O)N1)(CC2=CNC3=CC=CC=C32)OC)SC)O</smiles> is a member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has a role as a metabolite. It is a member of indoles, a member of 2,5-diketopiperazines, an organic sulfide and an ether.
The molecule <smiles>CC(=CCOP(=O)([O-])OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C</smiles> is an organophosphate oxoanion that is the conjugate base of polyprenyl D-glucosyl phosphate, obtained by deprotonation of the phosphate group; major structure at pH 7.3. It is a conjugate base of a polyprenyl D-glucosyl phosphate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(5R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,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]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCCC(=O)O)CCCCCO</smiles> is a medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has a role as a human metabolite. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 12-hydroxylaurate.
The molecule <smiles>CC(=O)C1=CC=CC=C1O</smiles> is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho to the acetyl group has been replaced by a hydroxy group. It has a role as a flavouring agent. It is a monohydroxyacetophenone and a member of phenols.
The molecule <smiles>CC(C)C[C@@H]([C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)[C@H]([C@H]([C@H](CC(C)C)N)O)O</smiles> is a a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a member of isocoumarins, a secondary alcohol, a member of phenols, a primary amino compound and a monocarboxylic acid amide.
The molecule <smiles>C1=CC=C(C=C1)CCN=C(N)N=C(N)N</smiles> is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a 2-phenylethyl group. It was used as an anti-diabetic drug but was later withdrawn from the market due to potential risk of lactic acidosis. It has a role as an antineoplastic agent. It derives from a biguanide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O</smiles> is a heparin disaccharide that is 2-O-sulfo-alpha-L-idopyranuronic acid in which the hydroxy group at position 4 has been glycosylated by 2-N,6-O-disulfo-alpha-D-glucosamine. Sequence: GlcNS6S-IdoA2S. It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate.
The molecule <smiles>CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C</smiles> is a carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative and an amino acid amide.
The molecule <smiles>C1OC2=C(O1)C=C(C(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O</smiles> is a pseudobaptigenin that is pseudobaptigenin substituted by a hydroxy groups at position 2'. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of benzodioxoles. It derives from a pseudobaptigenin.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O</smiles> is a phosphoshikimic acid. It has a role as an Escherichia coli metabolite. It derives from a shikimic acid. It is a conjugate acid of a 3-phosphonatoshikimate(3-).
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1OC)=O)O)C)C)CC(C)C</smiles> is Flavichalasine L. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O</smiles> is a member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of resorcinols and a diphenylethane.
The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C=C(O5)C7=CC(=C(C=C7)O)O)O)O</smiles> is a ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has a role as a metabolite, a HIV-1 reverse transcriptase inhibitor and an EC 6.5.1.1 [DNA ligase (ATP)] inhibitor. It is a member of xanthones, a tetrahydroxyflavone, a C-glycosyl compound and a biaryl.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCCC2CCSS2)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence.
The molecule <smiles>C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N</smiles> is the (S,S,S)-stereoisomer of nicotianamine. It has a role as a chelator, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It derives from a (S)-azetidine-2-carboxylic acid. It is a conjugate acid of a (S,S,S)-nicotianamine monoanion. It is an enantiomer of a (R,R,R)-nicotianamine. It is a tautomer of a (S,S,S)-nicotianamine trizwitterion.
The molecule <smiles>CCCCC/C=C\\[C@H](/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is an octadecanoid anion that is the conjugate base of (11R)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11R)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11S)-11-hydroperoxylinoleate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A triacyl lipopeptide that is the pentapeptide Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It is also related to or classified as organic sulfide . It is also related to or classified as diacyl lipopeptide.
The molecule <smiles>C[C]=O</smiles> is an organic radical derived from  acetaldehyde. It has the role of human xenobiotic metabolite. Its functional parent is acetaldehyde. It is also related to or classified as organic radical.
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O</smiles> is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a demethyllactenocin.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. It derives from a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxodeoxycholoyl-CoA(4-).
The molecule <smiles>CC1=CC(=C(C(=C1)C)C(=O)[O-])C</smiles> is a trimethylbenzoate in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoate. It is a conjugate base of a 2,4,6-trimethylbenzoic acid.
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)CCO)O</smiles> is a 3-hydroxy fatty acyl-CoA. It has a role as a mouse metabolite. It derives from a propionyl-CoA and a 3-hydroxypropionic acid. It is a conjugate acid of a 3-hydroxypropanoyl-CoA(4-).
The molecule <smiles>CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O</smiles> is a first-generation cephalosporin compound having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-groups at positions 3 and 7 respectively. It has a role as an antibacterial drug. It is a cephalosporin, a member of thiadiazoles, a member of tetrazoles and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefazolin(1-).
The molecule <smiles>C[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])NC(=O)CC[C@H](C(=O)[O-])NC(=O)[C@H](C)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)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)[NH3+]</smiles> is a nucleotide-sugar oxoanion that is the trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine.
The molecule <smiles>[O-]C(=O)C(Cl)(Cl)Cl</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of trichloroacetic acid. Its functional parent is acetate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1CCC2C(C1)C(=O)OC2=O</smiles> is a cyclic dicarboxylic anhydride that is the cyclic anhydride of hexahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.
The molecule <smiles>C(CN)C(=O)O</smiles> is a naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has a role as an inhibitor, an agonist, a human metabolite, a fundamental metabolite and a neurotransmitter. It is a conjugate acid of a beta-alaninate. It is a tautomer of a beta-alanine zwitterion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=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 (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA. It is a conjugate base of a (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\[O-])/C3=CC=C(C=C3)OCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an oxime anion that is the major structure of isonocardicin A at pH 7.3. It is a dicarboxylic acid dianion and an oxime anion. It is a conjugate base of an isonocardicin A(1-).
The molecule <smiles>C=1C=CC=C(C1C)OS([O-])(=O)=O</smiles> is A phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 6-bromo-2-naphthyl group. It has a role as a chromogenic compound. It is an organobromine compound, a member of naphthalenes and a beta-D-glucoside. It derives from a 6-bromo-2-naphthol.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)[O-]</smiles> is a branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a 3-methyl fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a phytanic acid.
The molecule <smiles>CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C</smiles> is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heteropentacyclic compound, an acetate ester, a methyl ester, a tertiary amino compound and an enamine. It is a conjugate base of a (-)-echitovenine(1+).
The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)NCCCCCCN)[N+](=O)[O-])[N+](=O)[O-]</smiles> is an N-substituted diamine that consists of 1,6-hexanediamine bearing a 2,4-dinitro-6-carboxyphenyl substituent. It is a C-nitro compound, a member of benzoic acids and a N-substituted diamine. It derives from a hexane-1,6-diamine.
The molecule <smiles>C[C@H]1CCCC(=O)CCC\C=C\C2=CC(OCCCCC(O)=O)=CC(O)=C2C(=O)O1</smiles> is A macrolide that is an immunizing hapten of the mycotoxin zearalenone which incorporates a carboxylated five-carbon long aliphatic spacer arm through the oxygenated quasi-distal position at C-14. It has the role of hapten. Its functional parent is zearalenone. It is also related to or classified as macrolide . It is also related to or classified as oxo carboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O</smiles> is an amino disaccharide comprised of N-acetyl-alpha-D-galactosamine having an N-acetyl-D-galactosaminyl residue attached at the 3-position via a beta-linkage. It has a role as an epitope.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)OP(O)(=O)OP(O)(=O)OC\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)CC\C=C(/C)CCC=C(C)C)C(N)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-N(6)-pentaglycyl-L-lysyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-(glycyl)5-L-lysyl-D-alanyl-D-alanine(2-). It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and decanoyl respectively. It is a phosphatidylcholine 24:0, a tetradecanoate ester and a decanoate ester.
The molecule <smiles>CCCC=O</smiles> is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)[O-])C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of indigo carmine (acid form) with two equivalents of sodium hydroxide. It is an indicator at pH 11.5-14, changing from blue to yellow. It has a role as a food colouring, a histological dye and a two-colour indicator. It contains an indigo carmine(2-).
The molecule <smiles>CCNc1nc(Cl)nc(NCC)n1</smiles> is A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as chloro-1,3,5-triazine, diamino-1,3,5-triazine.
The molecule <smiles>C[C@@H](C=O)C(=O)[O-]</smiles> is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is a conjugate base of a (S)-methylmalonaldehydic acid. It is an enantiomer of a (R)-methylmalonate semialdehyde.
The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is a glycoside, a sulfone and a trisaccharide derivative.
The molecule <smiles>C(C(=O)C(=O)[O-])[C@](CC(=O)[O-])(C(=O)[O-])O</smiles> is a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate resulting from the deprotonation of all three carboxy groups of (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid; the major species at pH 7.3. It is a conjugate base of a (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA.
The molecule <smiles>CCC1=NN(C(C1)(C2=CC=C(C=C2)Br)O)C(=O)C3=CC(=CC=C3)Br</smiles> is (3-bromophenyl)-[5-(4-bromophenyl)-3-ethyl-5-hydroxy-4H-pyrazol-1-yl]methanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.