blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: N=C(O)CC[C@H](Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
Description: The molecule is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.
Molecule SMILES: CC(C)=CCC/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\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O
Description: The molecule is a polyprenyl phospho oligosaccharide that is a trisaccharide consisting of one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-).
Molecule SMILES: COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O
Description: The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis. It has a role as a plant metabolite, a phytoestrogen and a fungal metabolite. It is a methoxyisoflavone and a 7-hydroxyisoflavone. It derives from an isoflavone.
Molecule SMILES: O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phospahte group at position 5. It derives from a beta-D-arabinofuranose.
Molecule SMILES: COC(=O)c1cccc(C)c1S(=O)(=O)NC(O)=Nc1nc(OCC(F)(F)F)nc(N(C)C)n1
Description: The molecule is a methyl ester resulting from the formal condensation of the carboxy group of triflusulfuron with methanol. A proherbicide for triflusulfuron. It has a role as a proherbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a benzoate ester, a methyl ester, a N-sulfonylurea, a member of 1,3,5-triazines, a tertiary amino compound, an aromatic ether and an organofluorine compound. It derives from a triflusulfuron.
Molecule SMILES: N=C(O)CC[C@H](N)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
Description: The molecule is a tetrapeptide composed of L-glutamine, L-phenylalanine, L-tryptophan and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-phenylalanine, a L-tryptophan and a L-tyrosine.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC
Description: The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively. It derives from a hexadecanoic acid and an oleic acid.
Molecule SMILES: Cc1cccc2c(C(=O)[O-])cccc12
Description: The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at position 5 by a methyl group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5-methyl-1-naphthoic acid.
Molecule SMILES: CCCCCO
Description: The molecule is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol and a pentanol.
Molecule SMILES: C[NH+]1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
Description: The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of ketotifen. It is a conjugate acid of a ketotifen.
Molecule SMILES: NC(CC(=O)O)CC(=O)O
Description: The molecule is a 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has a role as a marine metabolite and an algal metabolite. It derives from a glutaric acid. It is a conjugate acid of an isoglutamate(1-).
Molecule SMILES: O=S(=O)(O)O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It is a conjugate acid of a gluconasturtiin(1-).
Molecule SMILES: C[C@H](C(=O)O)[C@H](N)C(=O)O
Description: The molecule is an aspartic acid derivative having a 3-methyl substituent. It is a non-proteinogenic L-alpha-amino acid and an amino dicarboxylic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).
Molecule SMILES: C=C1CC[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
Description: The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronate).
Molecule SMILES: CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O
Description: The molecule is a 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of a 1-hexadecyl-sn-glycero-3-phosphate(2-).
Molecule SMILES: CO[C@@H]1OC(=O)C2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4C[C@@H](OC(C)=O)[C@]3(C)[C@H]21
Description: The molecule is a scalarane sesterterpenoid that is 12-epi-scalarin in which the hydorxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid, an acetate ester, an organic heteropentacyclic compound and a gamma-lactone. It derives from a 12-epi-scalarin.
Molecule SMILES: C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)CCC=C(CO)CO
Description: The molecule is a triterpenoid that is squalene substituted by four hydroxy groups. It is isolated from Rhus taitensis and has been shown to exhibit antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a triterpenoid, a tetrol and a primary alcohol. It derives from a hydride of a squalene.
Molecule SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)C=CC(=O)O5)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Description: The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a butenolide and a cyclic terpene ketone.
Molecule SMILES: O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
Description: The molecule is a dihydroxy monocarboxylic acid that is (6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]hept-6-enoic acid in which the two hydroxy groups are located at positions 3 and 5 (the 3R,5S-stereoisomer). Used as its calcium salt for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a member of quinolines, a dihydroxy monocarboxylic acid, a member of cyclopropanes, a statin (synthetic) and a member of monofluorobenzenes. It is a conjugate acid of a pitavastatin(1-).
Molecule SMILES: C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Description: The molecule is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxocholoyl-CoA(4-).
Molecule SMILES: Cc1ccc(S(=O)(=O)OCC2CC(C)(C)OC2=O)cc1
Description: The molecule is a butan-4-olide having a tosyloxymethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a tosylate ester.
Molecule SMILES: C[N+](C)([11CH3])CCO
Description: The molecule is a choline in which one of the methyl carbons is replaced by an (11)C isotope. An intravenous radioactive diagnostic agent used (in the form of its chloride salt) as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive imaging agent and a radioactive tracer. It is a member of cholines and an (11)C-modified compound.
Molecule SMILES: Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
Description: The molecule is a sulfonamide consisting of a 1,3,4-thiadiazole nucleus with a methyl substituent at C-5 and a 4-aminobenzenesulfonamido group at C-2. It has a role as an antimicrobial agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antiinfective agent and a drug allergen. It is a sulfonamide, a member of thiadiazoles and a sulfonamide antibiotic.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Description: The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc.
Molecule SMILES: CCCCC[C@H](O)/C=C/C1=C(C/C=C\CCCC(=O)[O-])C(=O)CC1
Description: The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B2.
Molecule SMILES: CCC(=O)Oc1cccc(O)c1
Description: The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. It is a carboxylic ester and a member of phenols. It derives from a resorcinol and a propionic acid.
Molecule SMILES: O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is an oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-).
Molecule SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
Description: The molecule is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 3-oxo-5beta-steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholanate.
Molecule SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12
Description: The molecule is an aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. It has a role as an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is an aza-steroid, a member of maleimides and an aromatic ether. It derives from a 17beta-estradiol.
Molecule SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is the 3beta-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3beta-hydroxy steroid.
Molecule SMILES: COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
Description: The molecule is a member of the dihydrochalcones that is 3,2',4',6'-tetrahydroxy-4-methoxydihydrochalcone attached to a neohesperidosyl residue at position 4' via glycosidic linkage. It is found in sweet orange. It has a role as an environmental contaminant, a xenobiotic, a plant metabolite and a sweetening agent. It is a neohesperidoside, a disaccharide derivative and a member of dihydrochalcones.
Molecule SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)CCCCCCCCCCC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
Description: The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative and a dodecanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
Molecule SMILES: C[C@H](c1c[nH]c2ccccc12)[C@@H]1OC(=[NH2+])N=C1O
Description: The molecule is an organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a N-demethylindolmycin.
Molecule SMILES: C[C@H]1C[C@H](O)[C@@H]2C(=O)c3c(O)cccc3O[C@]2(C)[C@H]1O
Description: The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8 and methyl groups at positions 3 and 4a (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones, a secondary alcohol and a member of phenols.
Molecule SMILES: CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3csc(=N)[nH]3)[C@H]2SC1
Description: The molecule is a cephalosporin with ({1-[2-(dimethylamino)ethyl]-1H-tetrazol-5-yl}sulfanyl)methyl and (2-amino-1,3-thiazol-4-yl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. A third generation beta-lactam cephalosporin antibiotic, it is active against a broad spectrum of both Gram positive and Gram negative bacteria. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.
Molecule SMILES: CC(C)=CCC[C@H](C)[C@H]1C[C@H]2OO[C@@H]1C=C2C
Description: The molecule is a sesquiterpenoid that is bisabola-2,10-diene substituted by a peroxy group between positions 2 and 10 (the 1S,4R,6R stereoisomer). Isolated from Artemisia stolonifera and Eupatorium rufescens, it exhibits antineoplastic and antiplasmodial activity. It has a role as a metabolite, an antineoplastic agent and an antiplasmodial drug. It is an organic peroxide and a sesquiterpenoid. It derives from a hydride of a bisabolane.
Molecule SMILES: CCCCC/C=C\C=C\C(=O)C/C=C\C/C=C\CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11-oxo-ETE-CoA.
Molecule SMILES: CSCCS(=O)(=O)[O-]
Description: The molecule is an organosulfonate oxoanion that is the conjugate base of methyl-CoM, arising from deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl-CoM.
Molecule SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)C[n+]1c[nH]c2c(N)ncnc21)Oc1ccccc1
Description: The molecule is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.
Molecule SMILES: CCCCCCCCCCCCCCC[C@@H](O)C[NH3+]
Description: The molecule is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethylsphinganine.
Molecule SMILES: CSCC[C@H](N=C(C)O)C(O)=N[C@@H](C)C(=O)O
Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.
Molecule SMILES: C=C(CCC(O)C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
Description: The molecule is a tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a diol, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a dammarane.
Molecule SMILES: CCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1O
Description: The molecule is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.
Molecule SMILES: C[C@H](N=C(O)[C@@H]1CCCN1)C(=O)O
Description: The molecule is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.
Molecule SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
Description: The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.
Molecule SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
Description: The molecule is an anthocyanidin 3-O-beta-D-sambubioside having pelargonidin as the anthocyanidin component. It has a role as a metabolite. It derives from a pelargonidin.
Molecule SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
Description: The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid and a hexadecanoic acid.
Molecule SMILES: CCCC/C=C/C(=O)OCC
Description: The molecule is the fatty acid ethyl ester of 2-heptenoic acid. It has a role as a metabolite. It derives from a 2-heptenoic acid.
Molecule SMILES: [Cr].[K+].[K+].[O-].[O-].[O].[O]
Description: The molecule is a potassium salt consisting of potassium and chromate ions in a 2:1 ratio. It has a role as a carcinogenic agent and an oxidising agent. It contains a chromate(2-).
Molecule SMILES: N=C(O)NOC[C@H](N)C(=O)O
Description: The molecule is an L-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.
Molecule SMILES: CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=NCCCC[C@@H](N)C(=O)O)C(=O)O
Description: The molecule is a UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).
Molecule SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a 2-oxo steroid that is a derivative of pregnane obtained by the loss of a methylene group. It is a 2-oxo steroid and a 20-oxo steroid.
Molecule SMILES: CC(C)=CCC/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/COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Description: The molecule is a polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of an alpha-D-galactosyl undecaprenyl diphosphate(2-).
Molecule SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.
Molecule SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C(O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)OP(=O)(O)OCCN)[C@H](N=C(O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](OP(=O)(O)OCCN)[C@@H]4O)[C@@H]3O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)(O)OP(=O)(O)O
Description: The molecule is a lipid A derivative that consists of a linear trisaccharide phosphate comprising an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.
Molecule SMILES: CC[C@H](C)[C@H](N)C(O)=N[C@@H](C)C(O)=NCCC[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O
Description: The molecule is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus.
Molecule SMILES: COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-]
Description: The molecule is an organic chloride salt having nitro blue tetrazolium(2+) as the counterion. It contains a nitro blue tetrazolium(2+).
Molecule SMILES: CCCCC[C@H](O)/C=C/[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
Description: The molecule is a member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a thromboxane B2(1-).
Molecule SMILES: N[C@@H](Cc1c[nH]c2c(Cl)c(Cl)ccc12)C(=O)O
Description: The molecule is an L-alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.
Molecule SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
Description: The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-glucuronic acid residue attached at position 17. It is a 3-oxo-5alpha-steroid, a steroid glucosiduronic acid and a disaccharide derivative. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-).