jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1C(=O)NC(=O)NC1=O
The molecule is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).
SMILES: CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H]([C@H](C)N)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
The molecule is a fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent. It has a role as an Aspergillus metabolite. It is a fumonisin, a primary amino compound, a secondary alcohol and a diester.
SMILES: CC1=C(C=CC2=C1N=C(N2C)NC3=C(C=C(C=C3)F)F)OC4=CC(=NC=C4)NC(=O)C
The molecule is a memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of acetamides, a member of pyridines, a difluorobenzene, an aromatic ether, a secondary amino compound and an aromatic amine.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC)O
The molecule is a ceramide 1-phosphate that is N-tetradecanoyl (myristoyl) derivative of sphingosine. It derives from a sphingosine and a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoylsphingosine 1-phosphate(2-).
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+]
The molecule is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin.
SMILES: C/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
The molecule is a O-butenoyl-L-carnitine in which the acyl group is specified as crotonyl. It is an O-butenoyl-L-carnitine and a (2E)-enoyl-L-carnitine. It derives from a crotonic acid.
SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC
The molecule is the diethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester, a diester and an ethyl ester.
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O
The molecule is a class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). It derives from a gallic acid.
SMILES: C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O
The molecule is an inositol phosphophytoceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/26:0).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)CO)O)O
The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol where arachidonoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a 1-arachidonoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-arachidonoyl-sn-glycerol.
SMILES: C1=C(C(=C(C(=C1Cl)Cl)O)[O-])Cl
The molecule is a phenolate anion resulting from the deprotonation is of the hydroxy group at position 4 of 3,4,6-trichlorocatechol. The major microspecies at pH 7.3. It is a conjugate base of a 3,4,6-trichlorocatechol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
SMILES: CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O
The molecule is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxylic acid. It derives from a sulindac.
SMILES: C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)/CO
The molecule is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It derives from an ADP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-diphosphate(3-).
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
The molecule is a beta-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a member of coumarins, a monosaccharide derivative and a beta-D-galactoside. It derives from a 4-methylumbelliferone.
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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O
The molecule is a triterpenoid saponin that is arjunolic acid attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl residue at position 28. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a triterpenoid saponin and a pentacyclic triterpenoid. It derives from an arjunolic acid.
SMILES: CCCCCCCCCCCCC(=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
The molecule is a long-chain fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of tridecanoyl-CoA; major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a tridecanoyl-CoA.
SMILES: COC(=O)C1=CC=CC=C1
The molecule is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester.
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)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)C)O
The molecule is an amino heptasaccharide consisting of two N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose disaccharide units linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. The anomer of beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)-D-GlcpNAc in which the configuration at the anomeric centre of the reducing-end N-acetyl-D-glucosamine residue is beta. It has a role as an epitope.
SMILES: C1=CN(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is a L-lysine derivative, a member of cytidines and a non-proteinogenic L-alpha-amino acid.
SMILES: CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=C/C(=N\\C(=O)N)/N(C2=O)C)O)O)O)C(=O)O)N)O
The molecule is a member of the class of desferrialbomycins that is desferrialbomycin epsilon in which the hydrogen attached to the nitrogen at position 4 of the pyrimidone moiety is replaced by a carbamoyl group. The iron(III) complex of desferrialbomycin delta1 is the antibiotic albomycin delta2. It is a member of desferrialbomycins and a member of ureas. It is a conjugate acid of a desferrialbomycin delta2(3-).
SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6
The molecule is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-leucyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as the acetate salt) for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has a role as an antineoplastic agent, a gonadotropin releasing hormone agonist and an anti-estrogen.
SMILES: C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O
The molecule is a phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a member of phosphinic acids and a L-proline derivative.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](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)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-).
SMILES: CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+]
The molecule is an organic sodium salt that is the monosodium salt of sulfacetamide. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent and an antiinfective agent. It contains a sulfacetamide(1-).
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)/C=C/C=C/C4=CC5=C(C=C4)OCO5)O
The molecule is an unsaturated fatty acyl-CoA and a member of benzodioxoles. It derives from an (E,E)-piperic acid and a coenzyme A. It is a conjugate acid of an (E,E)-piperonyl-CoA(4-).
SMILES: C[C@H]1C[C@@]2([C@H](O[C@](C1)(O2)CCCCCCC[C@@H](C[C@@H]3[C@@H]([C@H]([C@H]([C@@](O3)(C[C@@H]([C@@H](C)/C=C/[C@H](CC[C@H]([C@H]([C@@H]4C[C@H]([C@@H]([C@H](O4)C[C@H]([C@@H](C[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C[C@@H](/C=C\\C=C\\C[C@H]([C@@H]([C@@H](C/C=C\\C(=C)CC[C@@H]([C@H]([C@@H]([C@H](C)C[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)/C=C\\[C@H]([C@@H](C[C@@H]7C[C@@H]8C[C@H](O7)[C@H](O8)CC[C@@H]9[C@@H](C[C@H](O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)C[C@@H](C)CCCCC[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C[C@@H]([C@@H](/C(=C/[C@@H](C[C@@H](C)[C@@H](C(=O)N/C=C/C(=O)NCCCO)O)O)/C)O)O)O)O)O)O)O)O)O)O)C
The molecule is a polyol marine coelenterate toxin composed of substituted N-3-hydroxypropyl-trans-3-amidoacrylamides and produced by species of Palythoa and Zoanthus soft corals (collectively called zoantharians), either as a defence mechanism or to assist them in capturing prey. An ionophore that forms cation channels through Na+/K+-ATPase, it is a potent vasoconstrictor useful in evaluation of anti-angina agents. It is considered to be one of the most poisonous non-protein substances known, second only to maitotoxin in terms of toxicity in mice. It has a role as a toxin.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
The molecule is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It derives from a 17beta-estradiol and an estradiol.
SMILES: CSCCCCCCCC(C(=O)O)N
The molecule is a sulfur-containing amino acid consisting of 2-aminononanoic acid having a methylthio substituent at the 9-position. It is a sulfur-containing amino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a pentahomomethionine zwitterion.
SMILES: CC(C)NC[C@H](COC1=CC=C(C=C1)CCC(=O)OC)O
The molecule is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (S)-esmolol.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O
The molecule is a ceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a ceramide, a Cer(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
SMILES: CCC(C)S[C@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C
The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic.
SMILES: C(CC(=O)N[C@@H](CS[Se]SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
The molecule is a thioselenide in which a selenium atom is attached to the sulfur atoms of two molecules of glutathione. It is an initial metabolite of selenite, SeO3(2-). It has a role as a metabolite and an Escherichia coli metabolite. It is a thioselenide and a glutathione derivative. It derives from a glutathioselenol. It is a conjugate acid of a selenodiglutathione(2-).
SMILES: CCCCCCCCCCCCCCC(=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
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of pentadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a pentadecanoyl-CoA.
SMILES: C(C(=O)[O-])(F)F
The molecule is a monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid. It is a monocarboxylic acid anion and an organofluorine compound. It derives from an acetate. It is a conjugate base of a difluoroacetic acid.
SMILES: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
The molecule is a member of the class of phenols that is 4-methylphenol substituted by tert-butyl groups at positions 2 and 6. It has a role as an antioxidant and a food additive. It derives from a phenol.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)COP(=O)(O)O)O)O)O)O
The molecule is a glucosylglycerol phosphate consisting of sn-glycerol 3-phosphate having a beta-D-glucosyl residue attached at position 2. It is a conjugate acid of a 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate(2-).
SMILES: CC1=CC=C(O1)C(=O)C
The molecule is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.
SMILES: CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
The molecule is a phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. It has a role as a phenothiazine antipsychotic drug and a dopaminergic antagonist. It is a member of phenothiazines, a N-alkylpiperazine, an acetate ester and an organochlorine compound.
SMILES: C1=C(OC(=C1)NO)/C=N/NC(=O)N
The molecule is a member of the class of furans obtained by reduction of the 5-nitro group of nitrofurazone to the corresponding hydroxylamine. It is a member of hydroxylamines, a semicarbazone and a member of furans.
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(O2)O)NC(=O)C)OS(=O)(=O)O)O)CO)O)O
The molecule is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc.
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
The molecule is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer, an antineoplastic agent and a bacterial metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a polyketide, a member of phenols, a methyl ester and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O
The molecule is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and deoxycytidine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand beiing connected by 3'->5' phosphodiester linkages. It contains a poly[d(GA)] and a poly[d(TC)].
SMILES: CCC(C)CO
The molecule is a primary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a primary alcohol. It derives from a hydride of an isopentane.
SMILES: CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N
The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-tert-butyl-3-hydroxy-isooxazol-4-yl group. It has a role as a metabolite. It is a member of isoxazoles and a non-proteinogenic L-alpha-amino acid.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC)O
The molecule is a sphingomyelin d18:1 in which the acyl group specified is tridecanoyl. It has a role as a mouse metabolite. It derives from a tridecanoic acid.
SMILES: C(CC(=O)N)[C@@H](C(=O)N)N
The molecule is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is an amino acid amide, a L-glutamine derivative and a dicarboxylic acid diamide.
SMILES: C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O
The molecule is a carboxybiphenyl that is [biphenyl]-3-carboxylic acid carrying a (2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)nitrilo group at the 3' position. A selective beta3-adrenergic receptor agonist currently in clinical development for the treatment of overactive bladder and irritable bowel syndrome. It has a role as a beta-adrenergic agonist. It is a secondary alcohol, a substituted aniline, a member of monochlorobenzenes, a secondary amino compound and a carboxybiphenyl.
SMILES: C1CN([C@@H]1C(=O)O)C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O
The molecule is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of a mugineate(2-) and a mugineate(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O
The molecule is an amino heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is a glucosamine oligosaccharide and an amino heptasaccharide.
SMILES: CC(C)OC1=C(C=CC(=C1)CC=C)O
The molecule is a phenylpropanoid that is an analogue of eugenol in which an isopropoxy group replaces the methoxy group. It derives from a catechol.
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O
The molecule is a C76 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoate.
SMILES: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O
The molecule is a galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has a role as a metabolite. It is a gallate ester and a galloyl beta-D-glucose.
SMILES: CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=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)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoyl-CoA(4-).
SMILES: C/C=C(/CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)\\C(C)C
The molecule is a tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has a role as a fungal metabolite. It is a tetracyclic triterpenoid, a 14alpha-methyl steroid and a 3beta-sterol. It derives from a lanosterol.