jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)NC(=O)C)O)O)O
The molecule is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Fuc residue attached via an alpha-(1->3)-linkage. It has a role as a carbohydrate allergen.
SMILES: C(C(C(=O)O)[NH3+])[Se]
The molecule is an alpha-amino-acid cation resulting from the protonation of the amino group of selenocysteine. It is a conjugate acid of a selenocysteine.
SMILES: C[C@@H]1[C@]2(C[C@H]([C@@H](C([C@@H]2CC[C@@]1(CC3=C[C@]4(CCC[C@@]([C@H]4C=C3)(C)C(=O)O)C)C(=O)C)(C)C)O)O)C
The molecule is a triterpenoid isolated from whole plants of Geum japonicum and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a triterpenoid, a secondary alcohol, a methyl ketone and a monocarboxylic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O
The molecule is a branched amino trisaccharide consisting of two alpha-L-rhamnose residues [linked (1->2); one at the reducing end] with a single N-acetyl beta-D-glucosaminyl residue linked (1->3) to the reducing-end rhamnose.
SMILES: CC12CC3CC(C1)(CC(C3)(C2)N)C
The molecule is a primary aliphatic amine that is the 3,5-dimethyl derivative of 1-aminoadamantane. A low to moderate affinity uncompetitive (open-channel); NMDA receptor antagonist which binds preferentially to the NMDA receptor-operated cation channels. It has a role as a dopaminergic agent, an antiparkinson drug, a NMDA receptor antagonist, a neuroprotective agent and an antidepressant. It is a member of adamantanes and a primary aliphatic amine. It is a conjugate base of a memantinium(1+). It derives from a hydride of an adamantane.
SMILES: C(CCC(=O)[O-])C/C(=C/C(=O)[O-])/C(=O)[O-]
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is a conjugate base of a cis-trihomoaconitic acid.
SMILES: CCCCCCCCC(=O)OC
The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and nonanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It derives from a methanol and a nonanoic acid.
SMILES: CC1=CC(=CC(=C1C(=O)C)OC)C(=O)O
The molecule is a methoxybenzoic acid having a single methoxy group at the 3-position together with acetyl and methyl substituents at the 4- and 5-positions respectively. It derives from a benzoic acid. It is a conjugate acid of a macrophomate.
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)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O
The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranose units joined together in sequence by (1->3), (1->4), and (1->4) glycosidic linkages, respectively. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#26. It derives from an oscr#26. It is a conjugate acid of an oscr#26-CoA(4-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
The molecule is a dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 6-position of the glucosamine. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
The molecule is a dioxolane that is 1,3-dioxolane which is substituted at positions 2, 2, and 4 by 2,4-dichlorophenyl, 1H-1,2,4-triazol-1-ylmethyl, and [4-(4-isopropylpiperazin-1-yl)phenoxy]methyl groups, respectively. It is a N-alkylpiperazine, a N-arylpiperazine, an aromatic ether, a dioxolane, a member of triazoles, a cyclic ketal and a dichlorobenzene.
SMILES: C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.[Ru+2]
The molecule is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](CO)O)O)CO)O)O
The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.
SMILES: C1=CC(=CC=C1CC(=O)NCC(=O)O)O
The molecule is phenylacetylglycine hydroxylated at the phenyl C-4 position. It has a role as a mouse metabolite. It is a monocarboxylic acid amide, a monocarboxylic acid and a N-acylglycine. It derives from a phenylacetylglycine.
SMILES: C1=C(OC(=C1)C(=O)OCCO)C(=O)[O-]
The molecule is an ionic polymer resulting from the deprotonation of the terminal carboxy groups of poly(2,5-ethylene furandicarboxylate) polymer. The structure of the conjugated acid CHEBI:55310 is not following the current format It is a conjugate base of a poly(2,5-ethylene furandicarboxylate).
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C
The molecule is a p-menthan-3-ol which has (1R,2S,5R)-stereochemistry. It is the most common naturally occurring enantiomer. It has a role as an antipruritic drug, an antitussive and an antispasmodic drug. It is an enantiomer of a (+)-menthol.
SMILES: C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl.Cl
The molecule is a hydrochloride obtained by combining tipiracil with one equivalent of hydrochloric acid. Used in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an antineoplastic agent and an EC 2.4.2.4 (thymidine phosphorylase) inhibitor. It is a hydrochloride and an iminium salt. It contains a tipiracil(1+).
SMILES: CCOC(=O)CCN(CC1=CC=CC=C1)SN(C)C(=O)O/N=C(/C)\\SC
The molecule is a carbamate ester and an ethyl ester. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide.
SMILES: C1=CC(=C(C=C1CC(C(=O)[O-])O)O)O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)lactic acid; major species at pH 7.3. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)lactic acid.
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=C2C(=O)[C@@H]3CC[C@@H](C3)C2=O)O)Cl
The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The herbicide benzobicyclon hydrolysate is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon hydrolysate.
SMILES: C1=CC=C(C(=C1)/C=C\\C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a beta-D-glucoside consisting of cis-2-coumaric acid having a beta-D-glucosyl residue attached to the phenolic hydroxy group. It derives from a cis-2-coumaric acid. It is a conjugate acid of a 2-(beta-D-glucosyloxy)-cis-cinnamate.
SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)O)O.[Mg+2]
The molecule is a magnesium salt composed of magnesium and dibasic citrate ions in a 1:1 ratio. It has a role as a laxative and a food acidity regulator. It contains a 3-carboxy-3-hydroxypentanedioate.
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
SMILES: C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O
The molecule is a D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-altropyranose.
SMILES: C1=CC=C(C=C1)C(CN)O
The molecule is the simplest member of the class of phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. It has a role as a human metabolite. It is a conjugate base of a phenylethanolaminium.
SMILES: CC(C)CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)N)O
The molecule is a phosphosphingolipid that is 15-methylhexadecasphing-4-enine substituted at position 1 by a phosphocholine moiety It is a member of phosphocholines, a phosphosphingolipid and an ammonium betaine. It derives from a 15-methylhexadecasphing-4-enine. It is a conjugate base of a 15-methylhexadecasphing-4-enine-1-phosphocholine(1+).
SMILES: C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O2
The molecule is a monosaccharide derivative of platensimycin isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of phenols, a monosaccharide derivative, a monocarboxylic acid, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.
SMILES: CC(C)C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (R)-2-hydroxy-4-methylpentanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxy-4-methylpentanoyl-CoA.
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O
The molecule is a glycosyloxyflavone that is myricetin with a beta-L-galactosyl residue attached at position 3. It has a role as a metabolite. It is a beta-L-galactoside, a monosaccharide derivative, a pentahydroxyflavone and a glycosyloxyflavone. It derives from a beta-L-galactose and a myricetin.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O
The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It is an alpha,beta-unsaturated monocarboxylic acid, an amino disaccharide and a carbohydrate acid derivative.
SMILES: CC(=C)CC/C(=C/CC/C(=C/CC/C(=C\\CO)/C)/CO)/C(=O)O
The molecule is a diterpenoid isolated from the leaves of Smallanthus sonchifolius. It has a role as a plant metabolite. It is a diterpenoid, a dihydroxy monocarboxylic acid, an olefinic compound and a primary allylic alcohol.
SMILES: CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)O
The molecule is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.
SMILES: C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@H](/C(=C/CC1)/C)O)OC(=O)C3=C)CO
The molecule is a cembrane diterpenoid that is an epimer of sinularolide B at C-3. Isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cembrane diterpenoid, an epoxide, a macrocycle, a primary alcohol and a secondary alcohol.
SMILES: CCCCCCCC/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O
The molecule is an O-acylcarnitine having (9Z)-3-hydroxyoctadecenoyl as the acyl substituent. It has a role as a metabolite. It derives from a carnitine.
SMILES: C[C@@H]1C(=O)C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)O)O
The molecule is a dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is an oligosaccharide sulfate and an amino tetrasaccharide. It is a conjugate acid of a 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine(2-).
SMILES: CC1CN(CC(O1)C)C2CCCCCCCCCCC2
The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a tertiary amino compound, a macrocycle and a morpholine fungicide.
SMILES: CCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxydodecanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxydodecanoic acid. It is a conjugate acid of a 2-hydroxydodecanoyl-CoA(4-).
SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N
The molecule is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-methionine.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O
The molecule is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a (14E)-33-hydroxy-1-[(icosan-2-yl)oxy]-1-oxotritriacont-14-en-33-yl chain.
SMILES: CC(=O)NCCCC(=O)CC(=O)[O-]
The molecule is a 3-oxo monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 6-acetamido-3-oxohexanoic acid.
SMILES: CCCCCCCC/C=C\\CCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z,9Z)-octadecadienyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: CCOP(=O)(OCC)SCC[N+](C)(C)C
The molecule is the phosphorothioate obtained by formal condensation of diethyl phosphate with N,N,N-trimethyl-2-sulfanylethanaminium. An irreversible acetylcholinesterase inhibitor, its iodide salt is used an ocular antihypertensive in the treatment of open-angle glaucoma, particularly when other drugs have proved inadequate. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor and a miotic. It is an organic thiophosphate, a member of phosphocholines and a quaternary ammonium ion.
SMILES: CO[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C2N=C(NC3=O)N)CO
The molecule is guanosine with the hydrogen on the hydroxyl at position C-3' substituted with a methyl group. It has a role as a metabolite.
SMILES: CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C.Cl.Cl.Cl
The molecule is a hydrochloride resulting from the formal reaction of NSC 23766 with 3 mol eq. of hydrogen chloride. An inhibitor of the signalling G-protein known as RAC1 (Ras-related C3 botulinum toxin substrate 1). It has a role as an EC 3.6.5.2 (small monomeric GTPase) inhibitor, an antiviral agent, an apoptosis inducer and a muscarinic antagonist. It contains a NSC 23766.
SMILES: CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C
The molecule is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, a methoxy group at the 4' position and a prenyl group at position 5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones.
SMILES: COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
The molecule is a member of the class of 7-hydroxyisoflavones that is 7,4'-dihydroxyisoflavone substituted by a methoxy group at position 3'. It is isolated from the heart woods of Maackia amurensis subsp buergeri and Dalbergia louveli and exhibits antiplasmodial ativity. It has a role as a metabolite and an antiplasmodial drug. It is a methoxyisoflavone and a member of 7-hydroxyisoflavones.
SMILES: C1=CC=C(C=C1)C(=O)CO
The molecule is a monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is a primary alcohol, a primary alpha-hydroxy ketone and a monohydroxyacetophenone.
SMILES: C/C(=C/1\\C(=O)[C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)/O
The molecule is a member of alpha-cyclopiazonic acids. It is a conjugate acid of an alpha-cyclopiazonate. It is a tautomer of a (6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one.
SMILES: C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O
The molecule is the (6R)-stereoisomer of 5,10-methylenetetrahydrofolic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a (6R)-5,10-methylenetetrahydrofolate(2-).
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O
The molecule is an amino hexasaccharide made up of three units of alpha-D-Glcp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the glucosyl residues.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
The molecule is an N-oleoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a margarate and an oleate. It is a conjugate base of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COP(=O)(O)OC[C@H](CO)O
The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol.
SMILES: CCCCCCCC/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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z)-3-hydroxyicosenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z)-3-hydroxyicosenoyl-CoA.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=S)(O)O
The molecule is a phosphorothioate oligonucleotide consisting of four deoxyguanosine, six deoxycytidine, four deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence A-G-C-C-G-C-G-A-C-T-T-C-T-A-G-A-C-T. It has a role as an antigen and an antisense oligonucleotide.
SMILES: C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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
The molecule is a trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-2 a beta-D-glucosyl-(1->4)-alpha-D-glucosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
SMILES: C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
The molecule is a member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a member of coumestans, a delta-lactone and a polyphenol. It derives from a coumestan.
SMILES: C(CC(C(=O)O)N)CNC(=O)N
The molecule is the parent compound of the citrulline class consisting of ornithine having a carbamoyl group at the N(5)-position. It has a role as a hapten and a Daphnia magna metabolite. It is a conjugate acid of a citrullinate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that is 2'deoxycytidine-5'-triphosphate substituted by a hydroxymethyl group at position 5. It derives from a CTP.
SMILES: C1CC2C1C3C2C4C3C5C4C(C5)CCCCCCO
The molecule is a fatty alcohol that is 1-hexanol substituted by a [5]-ladderane at position 6. It is a fatty alcohol and a ladderane.
SMILES: C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
The molecule is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (R)-NADHX; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a (R)-NADHX.
SMILES: C([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O
The molecule is a lyxonate that is the conjugate base of L-lyxonic acid, obtained by the deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of a L-lyxonic acid. It is an enantiomer of a D-lyxonate.