blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: CC(CO)C(=O)O
Description: The molecule is a 4-carbon, branched hydroxy fatty acid and intermediate in the metabolism of valine. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate.
Molecule SMILES: CC(C)=CCCC(C)c1ccc(C)cc1
Description: The molecule is a sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group.
Molecule SMILES: N[C@@H](CCC(=O)O)C(O)=N[C@@H](CS)C(O)=N[C@@H](CS)C(=O)O
Description: The molecule is a tripeptide composed of one L-glutamic acid and two L-cysteine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-cysteine.
Molecule SMILES: CC(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 hydroxybutanoyl-CoA having 3-hydroxybutanoyl as the S-acyl component. It has a role as a mouse metabolite. It is a 3-hydroxyacyl-CoA and a hydroxybutanoyl-CoA. It derives from a butyryl-CoA and a 3-hydroxybutyric acid. It is a conjugate acid of a 3-hydroxybutanoyl-CoA(4-).
Molecule SMILES: N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@H](O)CC1
Description: The molecule is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate acid of a (R)-NADHX(2-).
Molecule SMILES: COC(O)=Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
Description: The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positons 2 and 5 by (methoxycarbonyl)amino and phenylsulfanediyl groups, respectively. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug. It is a member of benzimidazoles, a carbamate ester and an aryl sulfide.
Molecule SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
Description: The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
Molecule SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
Description: The molecule is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
Molecule SMILES: C/C=C/C=C/C=C/[C@@H](O)C/C=C/C[NH3+]
Description: The molecule is an ammonium ion resulting from the protonation of the amino group of (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol. The major species at pH 7.3. It is a conjugate acid of a (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol.
Molecule SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO
Description: The molecule is an organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. It has a role as a trypanocidal drug. It contains a pentamidinium(2+).
Molecule SMILES: COc1cc(C#N)nc(-c2ccccn2)c1
Description: The molecule is a pyridine alkaloid that is 2,2'-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridine alkaloid and a nitrile. It derives from a hydride of a 2,2'-bipyridine.
Molecule SMILES: CCCCC/C=C/C=C1/C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
Description: The molecule is a prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It is an oxo monocarboxylic acid, a cyclic ketone and a prostaglandins A. It derives from a prostaglandin A2.
Molecule SMILES: CCCCCCCCCCCCCCCC(O)=N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
Description: The molecule is an N-[1-hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide in which both stereocentres have R configuration. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is an enantiomer of a (1S,2S)-1-phenyl-2-palmitoylamino-3-morpholino-1-propanol.
Molecule SMILES: C/C=C/C1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCC)[C@H]1C2
Description: The molecule is an organic heterotricyclic compound that is 3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione that is substituted at positions 3, 6, and 9a by hexanoyl, (1E)-prop-1-en-1-yl and methyl groups, respectively (the 3S,3aR,9aR diastereoisomer). One of the azaphilonoid pigments in extracts of Monascus pilosus-fermented rice (red-mould rice), it is a potent inhibitor of carcinogenesis measured against chemical- or UV-initiated, phorbol-promoted mouse skin tumours. It has a role as an antineoplastic agent, a PPARgamma agonist, an antilipemic drug and a fungal metabolite. It is an organic heterotricyclic compound, a gamma-lactone, an alpha,beta-unsaturated ketone and a polyketide.
Molecule SMILES: Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)c1c(O)cc(O)cc1C3=O
Description: The molecule is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 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.
Molecule SMILES: OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Description: The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucopyranoside. It is a glycoside and a beta-D-glucoside.
Molecule SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@H](O)O[C@H]4C)O[C@H](CO)[C@@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@H](O)C[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Description: The molecule is a branched pentasaccharide consisting of alpha-L-rhamnose, alpha-D-galactose, alpha-D-mannose and alpha-L-rhamnose residues linked sequentially (1->3), (1->2) and (1->4), to the the mannose residue of which is also linked (1->3) an alpha-D-abequose residue; epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
Molecule SMILES: Cc1cc(O)c([C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)cc1C
Description: The molecule is a bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has a role as an antibacterial drug. It is a member of phenols and a bridged compound. It derives from a hydride of a bornane.
Molecule SMILES: C=CCCCCCCO[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]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Description: The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.
Molecule SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=CC=CC2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
Description: The molecule is a Cy5 dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains a dilC18(5)(1+).
Molecule SMILES: CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
Description: The molecule is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O1 by a 4-chlorophenyl group. A fungicide for cereals, beet and brassicas used to control a range of diseases including powdery mildew, rusts, bunts and smuts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, a xenobiotic metabolite and an antifungal agrochemical. It is an aromatic ether, a member of monochlorobenzenes, a conazole fungicide, a triazole fungicide, a secondary alcohol and a hemiaminal ether.
Molecule SMILES: NCCCC[C@H](N=C(O)CCN)C(=O)O
Description: The molecule is a dipeptide consisting of beta-alanine and L-lysine units joined by a peptide linkage. It is a tautomer of a beta-alanyl-L-lysine zwitterion.
Molecule SMILES: O=C1N=C(O)CN1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
Description: The molecule is the hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia. It has a role as a muscle relaxant, a ryanodine receptor antagonist and a neuroprotective agent. It is an imidazolidine-2,4-dione and a hydrazone. It is a conjugate acid of a dantrolene(1-).
Molecule SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](N=C(C)O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc and an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
Molecule SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Description: The molecule is a tetracyclic triterpenoid that is lanosta-8,24-diene substituted by a beta-hydroxy group at the 3beta position. It is the compound from which all steroids are derived. It has a role as a bacterial metabolite, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a hydride of a lanostane.
Molecule SMILES: COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of (E)-sinapaldehyde with beta-D-glucose. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a dimethoxybenzene and a member of cinnamaldehydes. It derives from an (E)-sinapaldehyde.
Molecule SMILES: O=C(O)C(=O)CS(=O)(=O)O
Description: The molecule is a carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has a role as a mouse metabolite. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfonatopyruvate(2-).
Molecule SMILES: CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO
Description: The molecule is a cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphinganine.
Molecule SMILES: C[C@@H](O)CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has a role as a marine metabolite. It is an alpha-D-glucoside, a ketone and a monosaccharide derivative.
Molecule SMILES: CC1(C)S[C@H](C(N=C(O)Cc2ccccc2)C(O)=NCCCC[C@@H](N)C(=O)O)N[C@H]1C(=O)O.NCCCC[C@@H](N)C(=O)O
Description: The molecule is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is used as a skin-testing reagent to detect immunoglobulin E antibodies in people with a history of penicillin allergy. It has a role as a diagnostic agent. It is a thiazolidinemonocarboxylic acid, a random copolymer, an amino acid amide and a polypeptide. It derives from a benzylpenicillin.
Molecule SMILES: C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1cc(-c3cc(O)c4c(c3)C(=O)C3=C(C4=O)[C@@H]4OC(=O)C[C@@H]4O[C@]3(C)O)cc(O)c1C2=O
Description: The molecule is an organic heterotetracyclic compound isolated from the culture broth of Micromonospora sp. SA-246. It exhibits potent antibacterial activity against several Gram-positive bacterial strains. It has a role as a metabolite and an antibacterial agent. It is a cyclic ether, an organic heterotetracyclic compound, a gamma-lactone, an organic hydroxy compound and a member of p-quinones.
Molecule SMILES: CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O
Description: The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has a role as a platelet aggregation inhibitor, an antineoplastic agent, a plant metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor.
Molecule SMILES: O=C[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
Description: The molecule is a xylose phosphate that is D-xylose carrying a phosphate group at position 5. It has a role as a bacterial metabolite. It derives from an aldehydo-D-xylose.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
Description: The molecule is a phosphatidylethanolamine 37:3 in which the acyl groups at positions 1 and 2 are specified as nonadecanoyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively.
Molecule SMILES: CCN(CC)CCCC(C)N=c1c2ccc(Cl)cc2[nH]c2ccc(OC)cc12
Description: The molecule is a member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has a role as an antimalarial and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of acridines, an organochlorine compound, an aromatic ether and a tertiary amino compound. It derives from a hydride of an acridine.
Molecule SMILES: Nc1ncnc2c1cc(Br)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O
Description: The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is an organobromine compound, a N-glycosylpyrrolopyrimidine and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a tubercidin.
Molecule SMILES: Oc1ccc(O)cc1
Description: The molecule is a benzenediol comprising benzene core carrying two hydroxy substituents para to each other. It has a role as a cofactor, a carcinogenic agent, an Escherichia coli metabolite, a human xenobiotic metabolite, a skin lightening agent, an antioxidant and a mouse metabolite. It is a benzenediol and a member of hydroquinones.
Molecule SMILES: CCN1C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc(C(=O)[O-])cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21.[K+].[K+]
Description: The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-1(2-).
Molecule SMILES: CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O
Description: The molecule is an organic cation obtained by protonation of the tertiary amino group of amodiaquine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amodiaquine.
Molecule SMILES: O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1
Description: The molecule is a 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has a role as a plant metabolite. It is a 4-oxo monocarboxylic acid, a 4-hydroxy monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a conjugate acid of a 3-dehydroshikimate.
Molecule SMILES: CN=c1ccc2nc3ccc(N(C)C)cc3sc-2c1.Cl
Description: The molecule is an organic chloride salt having 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining and is an active metabolite of methylene blue. It has a role as a histological dye, a fluorochrome, a drug metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 1.4.3.4 (monoamine oxidase) inhibitor, a cardioprotective agent and an antidepressant. It contains a 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium.
Molecule SMILES: CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(C)=O)[C@@H]4CC1)[C@H]32
Description: The molecule is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine.
Molecule SMILES: COC(C)(C)C(O)(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C
Description: The molecule is a carotenoid ether that is spheroidene carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spheroidene.
Molecule SMILES: N=c1[nH]c2ccccc2[nH]1
Description: The molecule is a member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has a role as a marine xenobiotic metabolite.
Molecule SMILES: CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
Description: The molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.
Molecule SMILES: C[C@]12CC[C@H]3C(CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1
Description: The molecule is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 14beta-hydroxy steroid, a 19-oxo steroid and a steroid aldehyde. It derives from a 5beta-bufanolide.
Molecule SMILES: Oc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2
Description: The molecule is a pentahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3', 4' and 5'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase and lipase. It has a role as an EC 3.2.1.1 (alpha-amylase) inhibitor and a plant metabolite. It derives from a hydride of a (2S)-flavan.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC12OC1(C)C(=O)c1ccccc1C2=O
Description: The molecule is a member of the class of tetralins obtained by formal epoxidation across the 2,3-double bond of menatetrenone. It has a role as a human metabolite and a rat metabolite. It is an epoxide, a member of tetralins, a diketone, an aromatic ketone and an olefinic compound. It derives from a menatetrenone.
Molecule SMILES: N=C(O)Nc1ccc(Cl)c(Cl)c1
Description: The molecule is a member of the class of ureas that is urea substituted by a 3,4-dichlorophenyl group at position 1. It is a metabolite of the herbicide diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
Molecule SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\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-]
Description: The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.
Molecule SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OC[C@@H](O)CO
Description: The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
Molecule SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Description: The molecule is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has a role as a human metabolite and an Escherichia coli metabolite. It is an alditol 1-phosphate and a hexitol phosphate. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).
Molecule SMILES: CNCCCC(=O)[O-]
Description: The molecule is an aza fatty acid anion and the conjugate base of 4-(methylamino)butyric acid. It derives from a butyrate. It is a conjugate base of a 4-(methylamino)butyric acid.
Molecule SMILES: C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+3]
Description: The molecule is heme b in which the iron has oxidation state +3. It is a heme b and a ferriheme. It is a conjugate acid of a ferriheme b(1-).
Molecule SMILES: CS(=O)C=CCC/C(=N/S(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a glucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur. It is a glucosinolic acid and a sulfoxide. It derives from a gluconapin. It is a conjugate acid of a glucoraphenin(1-).
Molecule SMILES: COC(=O)C1CCC(O)CN1
Description: The molecule is a piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol. It derives from a 5-hydroxypipecolic acid.
Molecule SMILES: CCCN(CCC)C(=O)[C@H](CCC(=O)O)N=C(O)c1ccccc1
Description: The molecule is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a L-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.
Molecule SMILES: COC(/C=C/C(C)(C)O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]3CC[C@]12C
Description: The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an enone, an oxo monocarboxylic acid, an acetate ester and an ether. It is a conjugate acid of a globostellatate B(1-).
Molecule SMILES: COc1ccc([C@@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4OC(C)=O)cc1
Description: The molecule is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 3-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.
Molecule SMILES: [NH3+]CCS
Description: The molecule is an ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cysteamine.
Molecule SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C
Description: The molecule is 5,6beta-epoxy-5beta-cholestan-3beta-ol It is a 3beta-hydroxy steroid, an oxysterol and an epoxy steroid. It derives from a hydride of a 5beta-cholestane.