jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)C1=C[C@@]2(CC[C@H]3[C@@]4(CCC[C@@]3(C2=CC1=O)C(=O)OC4)C)O
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid, a tetracyclic diterpenoid and a cyclic terpene ketone.
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH3+]
The molecule is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate.
SMILES: CC1=CC(=CC(=C1C=O)O)O
The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has a role as an apoptosis inducer, an anti-inflammatory agent and a fungal metabolite.
SMILES: CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)O
The molecule is an oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3. It is an oxo seco-steroid, a member of phenols, a 7-oxo monocarboxylic acid and a carbobicyclic compound. It is a conjugate acid of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate.
SMILES: C[C@H](CCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O)O)O
The molecule is a hydroxyanthraquinone that is 1,3,6,8-tetrahydroxy-9,10-anthraquinone bearing a 1,5-dihydroxyhexyl substituent at position 2 (the 1'S,5'R-diastereomer). It has a role as a fungal metabolite. It is a polyketide, a polyphenol and a tetrahydroxyanthraquinone.
SMILES: C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
The molecule is a lactol that consists of 1,4-benzoxazine bearing two hydroxy substituents at positions 2 and 4 as well as a keto group at position 3. It has a role as a phytotoxin, a herbicide, an allelochemical and a plant metabolite. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.
SMILES: CCCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl
The molecule is the monohydrate form of levobupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous). It is an enantiomer of a dextrobupivacaine hydrochloride hydrate.
SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])N)[N+](=O)[O-]
The molecule is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has a role as an explosive, a fungal xenobiotic metabolite and a marine metabolite.
SMILES: C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(C[C@H]([C@]56[C@H]4C[C@](CC5)(C(=O)OC6)C)O)C)C)C)C
The molecule is a hexacyclic triterpenoid that is a lactone of friedelin. Isolated from Celastrus hindsii, it exhibits anti-HIV and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HIV agent. It is a cyclic terpene ketone, a terpene lactone, a hexacyclic triterpenoid, a secondary alcohol and a bridged compound. It derives from a friedelin.
SMILES: C1C[NH+](CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O
The molecule is an organic cation that is the conjugate acid of carmoxirole, arising from protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a carmoxirole.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)N
The molecule is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, leucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, isoleucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the vespid wasp, Vespula lewisii and causes degranulation of mast cells. It has a role as an antimicrobial agent. It is a member of mastoparans and a peptidyl amide.
SMILES: COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2
The molecule is a member of the class of benzamides that results from the formal condensation of benzoic acid with the amino group of 4-methoxyanthranilic acid. It is a monocarboxylic acid, a member of benzoic acids and a member of benzamides. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-methoxyanthranilate.
SMILES: C[C@@H]1[C@H](C[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O
The molecule is a CDP-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-glucose.
SMILES: COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=C(C=C2)O)OC)OC
The molecule is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 4' and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a polyphenol and a stilbenoid.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.
SMILES: CC(C)C[C@@H](C(=O)O)[NH3+]
The molecule is the L-enantiomer of leucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-leucine. It is an enantiomer of a D-leucinium.
SMILES: C(O)P(=O)(O)O
The molecule is a phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has a role as an EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. It is a member of phosphonic acids and a one-carbon compound. It derives from a phosphonic acid. It is a conjugate acid of a hydroxymethylphosphonate(1-).
SMILES: CCCCC/C=C\\CC(/C=C/CCCCCCC(=O)O)OO
The molecule is a C18 long-chain hydroperoxy fatty acid having E and Z double bonds at C-8 and C-12, respectively, and a hydroperoxy group at C-10. It is a hydroperoxy fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid.
SMILES: CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC([C@@H](C(=O)[O-])[NH3+])O
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is dianion of undecaprenyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an undecaprenyl dihydrogen phosphate.
SMILES: C/C/1=C\\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C
The molecule is a fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. It has a role as a bacterial metabolite, a coral metabolite and an animal metabolite. It is a cycloalkatriene, a diterpene and a macrocycle. It derives from a hydride of a cembrane.
SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
The molecule is an organic sodium salt that is the disodium salt of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. Occasionally used for the demonstration of muscle fibres in conjunction with, or as a replacement for, acid fuchsin. It has a role as a histological dye. It contains a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.
SMILES: C1=CC(=CC=C1CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+])OCC2=COC(=C2)C[NH3+]
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (4-{4-[2-(gamma-L-glutamylamino)ethyl]phenoxymethyl}furan-2-yl)methanamine: major species at pH 7.3.
SMILES: CCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O
The molecule is a polyunsaturated fatty acid that is octadecapentaenoic acid in which the five double bonds are located at positions 2, 4, 6, 8 and 10 (the all-trans-geoisomer). It has a role as a human blood serum metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
SMILES: C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)OC)OC
The molecule is the (S)-enantiomer of laudanine(1+). It is a conjugate acid of a (S)-laudanine. It is an enantiomer of a (R)-laudanine(1+).
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)CO)O)O)O)O)O
The molecule is a disaccharide that is alpha-L-galactopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-L-fucopyranoside It is a glycoside and a glycosylgalactose. It derives from an alpha-L-fucose and an alpha-L-galactose.
SMILES: CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C
The molecule is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is a member of tetrazoles and an organic cation.
SMILES: CC(C)(C)NCC(COC1=NSN=C1N2CCOCC2)O
The molecule is 1,2,5-Thiadiazole substituted at the 3 position by a 3-(tert-butylamino)-2-hydroxypropoxy group and at the 4 position by a morpholin-4-yl group. The (S)-(-) enantiomer, also known as timolol, is a beta-adrenergic antagonist and is used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It is a member of thiadiazoles and a member of morpholines. It derives from a hydride of a 1,2,5-thiadiazole.
SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[K+]
The molecule is the potassium salt of clorazepic acid. It has a role as an anxiolytic drug and a prodrug. It contains a clorazepic acid anion.
SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)[O-])/C)/C)C
The molecule is a monocarboxylic acid anion that is the conjugate base of 4,4'-diaponeurosporenoic acid, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of a 4,4'-diaponeurosporenoic acid.
SMILES: CCCN[C@H]1CCC2=C(C1)SC(=N2)N.Cl.Cl
The molecule is a hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+).
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(CC=C4)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 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid. It derives from a cyclohexa-1,5-diene-1-carbonyl-CoA. It is a conjugate acid of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-).
SMILES: COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O
The molecule is a member of the class of dihydrochalcones that is the 4'-methyl ether derivative of phloretin. It has a role as a plant metabolite. It derives from a phloretin.
SMILES: CC[C@H](/C=C/C=C\\CC(/C=C/C=C/C=C\\C(CCCC(=O)O)O)O)O
The molecule is a member of the class of resolvins that is (6Z,8E,10E,14Z,16E)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 12, and 18R. It is a resolvin, a nonclassic icosanoid, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate.
SMILES: C1=CC2=C(C=C1O)NC=C2C(=O)C3=NC=C(N3)C4=CNC5=C4C=CC(=C5)Br
The molecule is an aromatic ketone that is imidazole that is substituted at positions 2 and 5 by (6-hydroxy-1H-indol-3-yl)carbonyl and 6-bromo-1H-indol-3-yl groups respectively. Isolated from Mediterranean shallow-water sponges Topsentia genetrix, and from Caribbean deep-sea sponges of the Halichondriidae family, it has antitumour and antiviral properties. Toxic to fish. It has a role as an antiviral agent, an antineoplastic agent and a marine metabolite. It is a member of imidazoles, an indole alkaloid, a member of hydroxyindoles, a bromoindole and an aromatic ketone.
SMILES: CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
The molecule is a vinca alkaloid with a norvinblastine skeleton. It has a role as an antineoplastic agent and a photosensitizing agent. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, a methyl ester, an acetate ester and a ring assembly.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=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#38. It derives from an oscr#38. It is a conjugate acid of an oscr#38-CoA(4-).
SMILES: C1=CC(=C(N=C1)C(=O)[O-])C(=O)[O-]
The molecule is a pyridinedicarboxylate and a quinolinate. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a quinolinate(1-).
SMILES: CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[N+](C)(C)C)O
The molecule is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-dehydrocarnityl CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-dehydrocarnityl CoA.
SMILES: C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)Br)O)Br
The molecule is a macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is an organobromine compound, a polyphenol, a lactam, a macrocycle, a ketoxime and a cyclic ether.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=CC(=NC4=O)N)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O
The molecule is a single-stranded DNA fragment comprised of one deoxyadenosine, four deoxycytidine, three thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence CTGCCTTCAG. It can exist as a hairpin structure, 5'-d [CTG(CCTT)CAG]-3', consisting of a four-nucleotide loop (CCTT) with a stem of three base-pairs, C-G, T-A and G-C.
SMILES: CC(C[NH+](C)CC1=CC=C(C=C1)OC)(CO)CO
The molecule is an ammonium ion resulting from the protonation of the amino group of 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol. It is a conjugate acid of a 2-{[(4-methoxybenzyl)(methyl)amino]methyl}-2-methylpropane-1,3-diol.
SMILES: C1=CC2=C(C=CC(=C2C=C1C(=O)O)[O-])O
The molecule is a monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 1,4-dihydroxy-6-naphthoic acid.
SMILES: CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C/N(CC=C)CC=C)/C4=C(C3=O)O)COC)C)C
The molecule is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an organic heterotetracyclic compound, a delta-lactone, an acetate ester and a tertiary amino compound. It derives from a wortmannin.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O
The molecule is any of a group of glycosaminoglycans with repeating units consisting of variously sulfated beta1->4-linked L-iduronyl-(alpha1->3)-N-acetyl-D-galactosamine units. It has a role as a hematologic agent and an anticoagulant. It is a sulfated glycosaminoglycan and a mucopolysaccharide. It derives from a dermatan. It is a conjugate acid of a dermatan sulfate polyanion.
SMILES: C1=CC=C(C=C1)C(=O)CBr
The molecule is an alpha-bromoketone that is acetophenone substituted by a bromo group at position 2. It has a role as a metabolite. It is an alpha-bromoketone and a member of acetophenones.
SMILES: C1=CC=C(C=C1)[As+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
The molecule is an arsonium ion consisting of four phenyl groups attached to a central arsonium. It derives from a hydride of an arsonium.
SMILES: CCCCC[C@H]1/C(=C/C=C/CCCCCCCC(=O)O)/O1
The molecule is a C18, polyunsaturated, epoxy fatty acid having double bonds at positions 9 and 11, and a (13S)-12,13-epoxy group. It is a polyunsaturated fatty acid, an epoxy fatty acid and a long-chain fatty acid. It derives from an octadeca-9,11-dienoic acid.
SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])NO)[N+](=O)[O-]
The molecule is a member of the class of nitrotoluenes that is 2,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 4. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a tosufloxacin(1+), a (S)-tosufloxacin tosylate and a (R)-tosufloxacin tosylate.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO)O
The molecule is a 1-n-hexadecyl analogue of an optically active alkylglycerol compound. It is a 1-O-alkyl-sn-glycerol and a 1-O-palmitylglycerol. It derives from a glycerol.
SMILES: C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C
The molecule is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite.
SMILES: CCCCCCCCCCCCCCO
The molecule is a long-chain fatty alcohol that is tetradecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol, a fatty alcohol 14:0 and a primary alcohol.
SMILES: C1=CC(=CC=C1CC(C(=O)O)N)[OH+]
The molecule is an alpha-amino-acid radical cation. It derives from a tyrosine. It is a conjugate acid of a tyrosinyl radical.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[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)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O
The molecule is a glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has a role as a bacterial metabolite.
SMILES: C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)C(N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)C(C2=C(NC3=CC=CC=C32)Br)O)C4=CC=C(C=C4)O)C
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a secondary alcohol.
SMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.
SMILES: C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NC(=O)C)O)O[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)CO)O)O)O)O
The molecule is a three-membered deoxy oligosaccharide which has a 6-deoxy-N-acetyl-D-glucosamine unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N
The molecule is a benzamide that is 4-aminobenzamide substituted on the amide N by a 2-(diethylamino)ethyl group. It is a pharmaceutical antiarrhythmic agent used for the medical treatment of cardiac arrhythmias. It has a role as a sodium channel blocker, an anti-arrhythmia drug and a platelet aggregation inhibitor.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
The molecule is a member of kanamycins. It has a role as a bacterial metabolite. It is a conjugate base of a kanamycin A(4+).
SMILES: C1=CC=C2C(=O)C=CC(=O)C2=C1
The molecule is the parent structure of the family of 1,4-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 4 of the naphthalene ring. Derivatives have pharmacological properties. It derives from a hydride of a naphthalene.
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
The molecule is a bile acid taurine conjugate derived from 7-oxolithocholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a 7-oxolithocholic acid. It is a conjugate acid of a 7-oxotaurolithocholate.
SMILES: C1OC2=C(O1)C=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)[O-])O
The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of 5-hydroxypseudobaptigenin. It is a conjugate base of a 5-hydroxypseudobaptigenin.
SMILES: C(=C/C(=O)[O-])\\C(=O)[O-].[Na+].[Na+]
The molecule is an organic sodium salt resulting from the replacement of the protons from the carboxy groups of fumaric acid by sodium ions. It has a role as a food acidity regulator. It contains a fumarate(2-).