jablonkagroup/chebi_20 huggingface dataset:
SMILES: C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)O
The molecule is the 2-dehydro-3-deoxy derivative of D-gluconic acid. It has a role as an Escherichia coli metabolite. It is a ketoaldonic acid and a hexonic acid. It derives from a D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-gluconate.
SMILES: CN(C)CCCN1C2=CC=CC=C2S(=O)C3=CC=CC=C31
The molecule is a member of the class of phenothiazines that is promazine carrying an oxo group at position 5. It is a metabolite of the anti-psychotic medication, chlorpromazine. It has a role as a drug metabolite. It is a member of phenothiazines, a sulfoxide and a tertiary amino compound. It derives from a promazine.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]
The molecule is an organophosphate oxoanion that is the anion of adenosylcobinamide guanosyl diphosphate with overall charge -1, arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of an adenosylcobinamide guanosyl diphosphate.
SMILES: C[C@@H](C=O)C(=O)O
The molecule is 2-Methyl-3-oxopropanoic acid with configuration S at the chiral centre. It has a role as a mouse metabolite. It is a 2-methyl-3-oxopropanoic acid and an aldehydic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-methylmalonate semialdehyde.
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)O)C)CO
The molecule is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 11 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, an 11beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O
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 O-1 by a biphenyl-4-yl group. It is a member of biphenyls, an aromatic ether, a member of triazoles and a secondary alcohol.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate).
SMILES: C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)[O-])C(=O)O)C(=O)O)[O-].[Na+].[Na+]
The molecule is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical It has a role as a non-steroidal anti-inflammatory drug and a prodrug. It contains an olsalazine(2-).
SMILES: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC
The molecule is the (R)-enantiomer of N-methylcoclaurine. It is a conjugate base of a (R)-N-methylcoclaurinium. It is an enantiomer of a (S)-N-methylcoclaurine.
SMILES: COC1=C(C2=C(C=C1)OC3=CC=CC(=C3C2=O)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy group at positions 1 and 8 and a methoxy group at position 2. It has been isolated from Chaetomium globosum.( Compound class : xanthenone) It has a role as a Chaetomium metabolite. It is a polyphenol, an aromatic ether and a member of xanthones.
SMILES: CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)(C)O
The molecule is an organic cation that is the conjugate acid of pikromycin, obtained by protonation of the tertiary 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 pikromycin.
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)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is an organophosphate oxoanion that is the trianion of ditrans,polycis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a ditrans,polycis-polyprenyl diphosphate(3-). It is a conjugate base of a ditrans,polycis-undecaprenyl diphosphate.
SMILES: C[C@H]1[C@@H]2CC[C@@]3([C@H](CCC(=C)[C@H]3[C@@H]2OC1=O)O)C
The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton is substituted with an alpha-hydroxy group at C-1 (eudesmane numbering) and a methylidene group at C-4, and includes a lactone ring formed between C-12 and a beta-hydroxy group at C-6. It is isolated from Eunicea sp. and exhibits significant inhibitory effect upon the growth of the malarial parasite Plasmodium falciparum It has a role as a metabolite and an antimalarial. It is a eudesmane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone and a secondary alcohol.
SMILES: C1=CC(=C(C=C1CC(C(=O)O)O)O)O
The molecule is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA. It is a conjugate base of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA.
SMILES: C1CN[C@@H](CN1)C(=O)O
The molecule is a piperazine-2-carboxylic acid having (S)-configuration. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is an enantiomer of a (R)-piperazine-2-carboxylic acid. It is a tautomer of a (S)-piperazine-2-carboxylic acid zwitterion.
SMILES: CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O
The molecule is the monophosphate ester obtained by condensation of phosphoric acid with the primary hydroxy group of pyridoxal. It has a role as a coenzyme, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a mouse metabolite, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and a cofactor. It is a vitamin B6 phosphate, a member of methylpyridines, a monohydroxypyridine and a pyridinecarbaldehyde. It derives from a pyridoxal. It is a conjugate acid of a pyridoxal 5'-phosphate(2-).
SMILES: CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O)O
The molecule is an abietane diterpenoid that is ferruginol in which the hydrogen ortho to the phenolic hydroxy group has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid and a member of catechols. It derives from a ferruginol.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
The molecule is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid.
SMILES: CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N
The molecule is a dipeptide that is the N-(L-beta-aspartyl) derivative of L-isoleucine. It has a role as a human urinary metabolite. It derives from an aspartic acid and an isoleucine.
SMILES: CCCCCCCCCCCCCC/C=C\\CCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-icosenoic acid. It is a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-icosenoyl-CoA(4-).
SMILES: COC1=CC=CC=C1OS(=O)(=O)[O-]
The molecule is a phenyl sulfate oxoanion that is the conjugate base of guaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a guaiacol sulfate.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A where the free primary hydroxy group of lipid A has a branched hexasaccharide attached. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a glucosyl-(heptosyl)2-4-phosphonatoheptosyl-(KDO)2-lipid A(8-).
SMILES: C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)O)C(=O)O
The molecule is a member of the class of phenazines carrying carboxy substituents at positions 1 and 6. A natural product found in Streptomyces species. It has a role as a bacterial metabolite. It is a member of phenazines and a dicarboxylic acid. It is a conjugate acid of a phenazine-1,6-dicarboxylate.
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO
The molecule is conjugate base of 12(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 12(S)-HPETE.
SMILES: CC1=C/C(=C(\\C2=CC=C(C=C2)N(C)C)/C3=CC=C(C=C3)[N+](C)(C)C)/C=CC1=[N+](C)C
The molecule is an iminium ion that forms the cationic portion of the histological dye 'iodine green'. It is an iminium ion and a quaternary ammonium ion.
SMILES: CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl
The molecule is a benzamide obtained by formal condensation of the carboxy group of 5-chloro-2-methoxy-4-(methylamino)benzoic acid with the amino group of 1-benzyl-2-methylpyrrolidin-3-amine. It is a N-alkylpyrrolidine, a member of benzamides, a tertiary amino compound and a member of monochlorobenzenes.
SMILES: CCCCCCCCC1=CC=C(C=C1)C(=O)N2CCC(CC2)O
The molecule is a tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has a role as an EC 2.7.1.91 (sphingosine kinase) inhibitor. It is a N-acylpiperidine, a tertiary carboxamide and a secondary alcohol.
SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
The molecule is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It derives from a gallic acid and a (-)-quinic acid.
SMILES: C1=CC=C(C=C1)CC(=O)NCC(=O)[O-]
The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of phenylacetylglycine. The major species of phenylacetylglycine at pH 7.3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a phenylacetylglycine.
SMILES: CC(CCC(=O)[O-])C(=O)[O-]
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-methylglutaric acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-methylglutaric acid.
SMILES: CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C
The molecule is the dimethanesulfonate salt of almitrine. It has a role as a central nervous system stimulant. It contains an almitrine.
SMILES: CCCCCCCC/C=C\\CCC/C=C/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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z)-hexadecadienoyl-CoA(4-).
SMILES: CC(C)CCCCC(=O)C1=C(COC1=O)COP(=O)(O)O
The molecule is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).
SMILES: C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)O)O
The molecule is a CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-).
SMILES: COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O
The molecule is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyphenol and a diarylheptanoid. It derives from a curcumin.
SMILES: C1=CC(=CC(=C1)C(F)(F)F)CCCO
The molecule is an organofluorine compound that is 3-phenylpropan-1-ol bearing a trifluoromethyl group at position 3 on the phenyl ring. It is an organofluorine compound and a member of propan-1-ols.
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C6=CC=CC=C6
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has a role as an antineoplastic agent, an antitubercular agent, a NF-kappaB inhibitor and a plant metabolite. It is a benzoate ester, a bridged compound, an acetate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
SMILES: CC(=O)OCCC(CO)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O
The molecule is an organic anion that is the conjugate base of versiconol acetate, obtained by selective deprotonation of the 2-hydroxy group. It is a conjugate base of a versiconol acetate.
SMILES: CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)Cl)C
The molecule is a butan-4-olide having a (4-chlorophenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of monochlorobenzenes.
SMILES: C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)OC(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-])OC(=O)C4=CC(=C(C=C4)Br)[N+](=O)[O-]
The molecule is a member of the class of benzophenones that is benzophenone substituted by (4-bromo-3-nitrobenzoyl)oxy groups at positions 1 and 4. It is a benzoate ester, an organobromine compound, a C-nitro compound and a member of benzophenones.
SMILES: COC1=CC(=CC(=C1O)OC)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC
The molecule is a diarylheptanoid that is (4E)-hept-4-en-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 7. It has been isolated from the rhizomes of Zingiber officinale. It has a role as a plant metabolite. It is a diarylheptanoid, an enone and a member of guaiacols.
SMILES: CN1C2=C(NC1=O)N=C(NC2=O)N
The molecule is an oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7. It has a role as a metabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.
SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)C
The molecule is the N-acetyl derivative of L-leucine. It has a role as a metabolite. It is a N-acetyl-L-amino acid and a L-leucine derivative. It is a conjugate acid of a N-acetyl-L-leucinate. It is an enantiomer of a N-acetyl-D-leucine.
SMILES: C/C(=C\\C=C\\C=C(\\C=C\\C=O)/C)/C=C/C=O
The molecule is a 1,12-dialdehyde compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions and methyl substituents in the 4- and 9-positions. It is an enal, a dialdehyde and an apo carotenoid.
SMILES: CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N6)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O
The molecule is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a member of indoles, a heterodetic cyclic peptide, a cyclic ether and a polyphenol.
SMILES: C1=CC(=C(C(=C1)Cl)C(=O)N)Cl
The molecule is a member of the class of benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has a role as a herbicide and a marine xenobiotic metabolite. It is a dichlorobenzene and a member of benzamides.
SMILES: C1=CC(=C(C=C1/C=C/2\\C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O
The molecule is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3E stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has a role as a metabolite, a tyrosine kinase inhibitor and an antimicrobial agent. It is a polyphenol and a butenolide.
SMILES: [13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH2]
The molecule is an L-alpha-amino acid that is L-valine in which all five carbons are (13)C isotopes while the nitrogen is the (15)N isotope. It is a L-alpha-amino acid, a valine, a (13)C-modified compound and a (15)N-modified compound.
SMILES: CC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)C(F)(F)F
The molecule is a trifluoroacetamide, a tertiary carboxamide, a secondary carboxamide and a member of thiophenes. It derives from an alpha-amino acid.
SMILES: CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HETE.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
SMILES: CCCCCCCC/C=C/CCCCCCCC(=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
The molecule is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3. It is a conjugate base of a trans-9-octadecenoyl-CoA.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)O)O)O
The molecule is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is a monocarboxylic acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[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[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)CO)O)O)O
The molecule is a branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: CC1=CC2=C(C=C1)C(OC3=C(C4=C(C(=C23)O)C(=O)C5=C[C@H]6C[C@H]7[C@]5(O4)[C@@](C6=O)(OC7(C)C)C/C=C(\\C)/C(=O)O)C(C)(C)C=C)(C)C
The molecule is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound, an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O
The molecule is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\C)C)O)OC
The molecule is a 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has a role as an antineoplastic agent, a Hsp90 inhibitor and an apoptosis inducer. It is a secondary amino compound, an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones. It derives from a geldanamycin.
SMILES: C[As](=O)(C)[O-]
The molecule is the arsenic oxoanion that is the conjugate base of dimethylarsinic acid. It derives from an arsinate. It is a conjugate base of a dimethylarsinic acid.
SMILES: CCCCCCCCCCCC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a 3-oxotetradecanoic acid. It is a conjugate acid of a 3-oxotetradecanoyl-CoA(4-).
SMILES: C([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O
The molecule is a D-xylofuranose that has alpha configuration at the anomeric centre. It is a pentose and a D-xylofuranose. It is an enantiomer of an alpha-L-xylofuranose.
SMILES: C(C=O)F
The molecule is an aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group is replaced by fluorine. It has a role as a cardiotoxic agent. It is an organofluorine compound and an aldehyde. It derives from an acetaldehyde.