blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1
Description: The molecule is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an anti-inflammatory agent, an antimycobacterial drug, an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a kaempferol.
Molecule SMILES: C[C@@H](O)[C@@H](N=C(O)[C@H](N)CCCN([O-])C=O)C(=O)N([O-])CCC[C@H](N=C(O)[C@H](N)CCCN([O-])C=O)C(=O)O
Description: The molecule is a hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of a coelichelin.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C(O)C[C@H](N)C(=O)O
Description: The molecule is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine 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 N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine.
Molecule SMILES: C[NH2+]CCCC(=O)c1cccnc1
Description: The molecule is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary 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 pseudooxynicotine.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN
Description: The molecule is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
Molecule SMILES: O=C(O)c1cccc(O)c1
Description: The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
Molecule SMILES: CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a 3-oxo Delta(4)-steroid that is campest-4-en-3-one bearing an additional 22S-hydroxy substituent. It is a 22-hydroxy steroid, a 3-oxo-Delta(4) steroid and a brassinosteroid. It derives from a hydride of a campestane.
Molecule SMILES: CO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](OCCCCCN)[C@H](O)[C@@H]2O)[C@@H]1O
Description: The molecule is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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 an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.
Molecule SMILES: CCC1=C(C)CN(C(O)=NCCc2ccc(S(=O)(=O)NC(O)=NC3CCC(C)CC3)cc2)C1=O
Description: The molecule is a sulfonamide, a N-acylurea and a N-sulfonylurea. It has a role as a hypoglycemic agent and an insulin secretagogue.
Molecule SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Description: The molecule is a phosphatidylcholine 32:2 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine 32:2 and a tetradecanoate ester. It derives from a linoleic acid.
Molecule SMILES: O=c1c(-c2ccc(OS(=O)(=O)O)cc2)coc2cc(O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c12
Description: The molecule is the conjugate base of genistin 4',6''-disulfate. It derives from a genistein 7-O-beta-D-glucoside. It is a conjugate base of a genistin 4',6''-disulfate.
Molecule SMILES: N=C=[Se]
Description: The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of a selenocyanic acid.
Molecule SMILES: CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)O
Description: The molecule is a singly-charged S-alkyl thiosulfate anion obtained by deprotonation of one of the two thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap. It is a conjugate acid of a thiosultap(2-).
Molecule SMILES: Cc1[nH+]cc([N+](=O)[O-])n1CCO
Description: The molecule is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of a metronidazole.
Molecule SMILES: O=C(O)OP(=O)(O)O
Description: The molecule is an acyclic mixed acid anhydride formed by condensation of phosphoric acid with carbonic acid. It is an acyclic mixed acid anhydride, an organic phosphate and a one-carbon compound. It is a conjugate acid of a carboxyphosphate(2-).
Molecule SMILES: CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
Description: The molecule is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has a role as an antibacterial agent.
Molecule SMILES: C[C@@H](N=C(O)[C@H](C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
Description: The molecule is the stereoisomer of 2-cyano-N-[1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide obtained by formal condensation of the carboxy group of (S)-2-cyano-3,3-dimethylbutanoic acid with the amino group of (R)-1-(2,4-dichlorophenyl)ethylamine. It is an enantiomer of a (1R,2R)-diclocymet.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)c(C)c1O
Description: The molecule is a polyprenylhydroquinone that is 2,3-dimethylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a member of hydroquinones and a polyprenylhydroquinone.
Molecule SMILES: Cc1nn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
Description: The molecule is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine, a 2'-deoxyribonucleoside 5'-monophosphate and a nucleoside monophosphate analogue. It derives from a 6-azathymine.
Molecule SMILES: CCCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCC(=O)O
Description: The molecule is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a human xenobiotic metabolite, a marine xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.
Molecule SMILES: CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@]32C
Description: The molecule is a quassinoid isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a quassinoid, a butenolide, a tetrol and an organic heterotricyclic compound.
Molecule SMILES: COC(=O)c1cc(OC)c(O)c(OC)c1
Description: The molecule is a benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. It has a role as a plant metabolite. It is a benzoate ester, a dimethoxybenzene and a member of phenols. It derives from a syringic acid.
Molecule SMILES: CC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
Description: The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.
Molecule SMILES: CCCCCCCCCCCCCCCC(O)=N[C@H]1C[C@@H](O)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(=N)O)N=C(O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)N=C(O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)N=C1O
Description: The molecule is a lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and an Aspergillus metabolite. It is a heterodetic cyclic peptide and a lipopeptide.
Molecule SMILES: CC(C)(C)C(N)C(=O)O
Description: The molecule is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.
Molecule SMILES: CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)[O-]
Description: The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of any member of the class of abscisic acids. It is a conjugate base of a member of abscisic acids.
Molecule SMILES: C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(O)=Nc4c(O)ccc(C(=O)OC)c4O)[C@@H]2C[C@@H]1C[C@H]3O
Description: The molecule is a polycyclic cage that is the methyl ester derivative of platencin A1. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin A1.
Molecule SMILES: OC(Cc1ccccc1)=Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1
Description: The molecule is an aromatic amide obtained by formal condensation of the carboxy group of phenylacetic acid with the exocyclic amino group of 4-(5-amino-6-benzylpyrazin-2-yl)phenol. It has a role as a member of oxidized luciferins. It is a member of pyrazines, a member of phenols and an aromatic amide. It derives from a Renilla luciferin. It is a conjugate acid of an oxidized Renilla luciferin(1-).
Molecule SMILES: CCCCCC/C=C\CCCCCCCC(=N)O
Description: The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has a role as a fungal metabolite and a human metabolite. It derives from a palmitoleic acid.
Molecule SMILES: COc1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
Description: The molecule is a glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a 3',4',5,7-tetrahydroxy-3-methoxyflavone.
Molecule SMILES: CC(O)=N[C@@H](CSC(=O)[C@]1([C@@H](O)C(C)C)N=C(O)[C@H](C)[C@@H]1O)C(=O)O
Description: The molecule is l-Cysteine substituted at nitrogen by an acetyl group and at sulfur by a substituted-lactam carbonyl group. It is a lactam and a S-substituted L-cysteine.
Molecule SMILES: CC(C)C(=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 an acyl-CoA(4-) that is the tetraanion of isobutyryl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isobutyryl-CoA.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
Description: The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has a role as a human metabolite, an anti-inflammatory agent and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 5-PAHSA(1-).
Molecule SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)O
Description: The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a mouse metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-).
Molecule SMILES: OC[C@@H]1C[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O1
Description: The molecule is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the non-reducing end is dehydroxylated at C-4.
Molecule SMILES: C[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])nc(=N)[nH]c32)[C@H](O)[C@@H]1O)C(=O)[O-]
Description: The molecule is the trianion obtained by removal of protons from the carboxylic acid and phosphate groups of L-lactyl-2-diphospho-5'-guanosine. It is a carboxylic acid trianion and an organophosphate oxoanion. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.
Molecule SMILES: O=C(CO)C[C@H](O)[C@H](O)CO
Description: The molecule is a deoxyketohexose that is keto-D-fructose that is lacking the hydroxy group at position 3. A metabolite of 3-deoxyglucosone, a dicarbonyl sugar synthesised through the Maillard reaction. It is a hexanone, an alpha-hydroxy ketone, a deoxyketohexose and a beta-hydroxy ketone.
Molecule SMILES: O=C(O)Cc1cccc2ccccc12
Description: The molecule is a naphthylacetic acid substituted by a carboxymethyl group at position 1. It has a role as a synthetic auxin.
Molecule SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C(=O)[O-])[C@@H]1CC3
Description: The molecule is a steroid acid anion that is the conjugate base of 4alpha-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 3beta-hydroxy steroid and a 4-carboxyzymosterol(1-).
Molecule SMILES: O=C(O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O
Description: The molecule is an arabinonic acid derivative that is L-arabinonic acid carrying a single phospho substituent at position 5. It is a phospho sugar and an arabinonic acid derivative. It derives from a L-arabinonic acid. It is a conjugate acid of a 5-phospho-L-arabinonate(3-).
Molecule SMILES: CC(O)=N[C@@H](CCCC(=O)O)C(=O)O
Description: The molecule is an N-acetyl-L-amino acid consisting of L-2-aminoadipic acid carrying an N-acetyl substituent. It has a role as a human metabolite. It is a conjugate acid of a N-acetyl-L-2-aminoadipate(2-).
Molecule SMILES: Oc1ccc(-c2cn3c(O)c(Cc4ccccc4)nc3c(Cc3ccccc3)n2)cc1
Description: The molecule is a member of phenols and an imidazopyrazine. It has a role as a luciferin. It derives from a hydride of an imidazo[1,2-a]pyrazine.
Molecule SMILES: CC(C)CCCCCCCCCC/C=C\C(=O)O
Description: The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-pentadecenoic acid in which one of the hydrogens at position 14 has been replaced by a methyl group. It is a monounsaturated fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a long-chain fatty acid.
Molecule SMILES: C=C(OC)C(O)=Nc1cc(OC)c(OC)cc1C(=O)O[C@H]1C[C@H](O[C@@H]2C(=O)C(N=C(O)OC)=C3/C(=C\CSSSC)[C@]2(O)C#C/C=C\C#C[C@H]3O[C@@H]2O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC)[C@@H](C)O3)[C@H](O)[C@H]2O[C@H]2C[C@H](OC)[C@@H](NC(C)C)CO2)O[C@@H](C)[C@H]1O
Description: The molecule is a naturally occurring antibiotic and antitumor agent isolated from Actinomadura verrucosopora. Its chemical structure consists of a core bicyclo[7.3.1]tridecadiynene moiety containing a 1,5-diyn-3-ene as part of a ten-membered ring, a alpha,beta-unsaturated ketone with a bridgehead double bond and an attached allylic trisulfide. This ring system is attached at one end by a trisaccharide moiety and at the opposite end by a 2-deoxy-L-fucose-anthranilate moiety. The trisaccharide consists of a hydroxyamino sugar which is connected to a isopropylamino sugar through a glycosidic linkage and a thiomethyl sugar through an NH-O linkage. It has a role as an antineoplastic agent and an alkylating agent.
Molecule SMILES: C[C@H](O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
Description: The molecule is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. It is the inactive optical enantiomer of (R)-lisofylline, an anti-inflammatory agent. It is an enantiomer of a (R)-lisofylline.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
Description: The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
Molecule SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
Description: The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine where the alkyl and the acyl groups at position 1 and 2 are octadecyl and palmitoyl respectively. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.
Molecule SMILES: CC1=C[C@@H]2/C=C(\C)C[C@H](CO)C[C@H](O)/C=C/C(=O)[C@]23C(O)=N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
Description: The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a cytochalasin, a macrocycle and an organic heterotricyclic compound.
Molecule SMILES: CCCCN1CCCC[C@@H]1C(O)=[NH+]c1c(C)cccc1C
Description: The molecule is the (R)-(+)-enantiomer of bupivacaine(1+). It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a levobupivacaine(1+).
Molecule SMILES: Cc1cc2nc3ccc(N(C)C)cc3nc2cc1N
Description: The molecule is a member of the class of phenazines carrying methyl, amino and dimethylamino substituents at positions 2, 3 and 7 respectively. The free base of neutral red, which acts as a pH indicator, changing from red to yellow between pH 6.8 and 8.0. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a member of phenazines, a tertiary amino compound, a primary amino compound and an aromatic amine. It is a conjugate base of a neutral red(1+).
Molecule SMILES: O=C([O-])Cc1oc([O-])cc1C(=O)[O-]
Description: The molecule is trianion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid arising from deprotonation of the two carboxy groups as well as removal of the acidic proton at C2; major species at pH 7.3. It is a conjugate base of a 2-(carboxymethyl)-5-oxo-2,5-dihydro-3-furoic acid.
Molecule SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a glucotriose consisting of three beta-D-gluopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-cellobiose.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z)-eicosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z)-eicosenoyl-CoA.
Molecule SMILES: Cc1c([N+](=O)[O-])ccc(O)c1O
Description: The molecule is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6. It is a member of catechols and a nitrotoluene.
Molecule SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c([O-])c2O.[Na+]
Description: The molecule is an organic sodium salt having 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. It has a role as a histological dye. It is an organic sodium salt and an organosulfonate salt. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.
Molecule SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)c2[nH]1
Description: The molecule is a (2'->5')-dinucleotide comprising guanosine and adenosine connected by a 2'->5' linkage and with a phosphate group at the 3'-terminus. It is a (2'->5')-dinucleotide, an adenyl ribonucleotide and a guanyl ribonucleotide. It is a conjugate acid of a Gp[2'-5']Ap[3'](3-).
Molecule SMILES: CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
Description: The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is a triglyceride and a decanoate ester.
Molecule SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
Description: The molecule is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.
Molecule SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)CC/C=C\C(=O)[C@]23C(O)=N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
Description: The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Description: The molecule is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino oligosaccharide and a glucosamine oligosaccharide.
Molecule SMILES: CCCC1COC(=O)CCN1CCC
Description: The molecule is an oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species. It has a role as a metabolite.
Molecule SMILES: N#CSCC(=O)c1ccc(O)c(O)c1
Description: The molecule is a member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is a member of thiocyanates, an aromatic ketone and a member of catechols.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
Description: The molecule is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor, a human metabolite and a mouse metabolite. It is an O-palmitoylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a hexadecanoic acid.