jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is a peptide anion that is the conjugate base of gamma-Glu-Val, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Val.
SMILES: CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O
The molecule is a DiHETE consisting of arachidonic acid having the two hydroxy substituents located at position 17 and 18. It has a role as a human blood serum metabolite and a human xenobiotic metabolite. It derives from an arachidonic acid.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a lysophosphatidylcholine 18:0 in which the acyl substituent is located at position 1 and is specified as stearoyl. It has a role as a mouse metabolite and an apoptosis inducer. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 18:0. It derives from an octadecanoic acid.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.
SMILES: CC(C)CCCCCCCCCC(=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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of isotridecanoic acid It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of an isotridecanoyl-CoA(4-).
SMILES: C[C@H](CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O
The molecule is an optically active tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as an (R)-2-hydroxypropyl group at position 10.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)[O-])[NH3+])O)O)O
The molecule is a zwitterion resulting from the transfer of a proton from the phosphate group to the amino group of alpha-D-galactosamine 1-phosphate. It is a conjugate acid of an alpha-D-galactosamine 1-phosphate(1-). It is a tautomer of an alpha-D-galactosamine 1-phosphate.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid. It is a tautomer of a 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: C/C=C/1\\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C
The molecule is a pyrrolizine alkaloid that is senecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a primary alcohol, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from an usaramine.
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)CCSC)O
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(methylthio)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(methylthio)propanoyl-CoA.
SMILES: CCNC(CC(=O)N)C(=O)O
The molecule is a dicarboxylic acid monoamide that is asparagine in which one of the hydrogens attached to the nitrogen of the alpha-amino group is replaced by an ethyl group. It is a dicarboxylic acid monoamide, a secondary amino compound, a non-proteinogenic alpha-amino acid and an asparagine derivative. It derives from an asparagine.
SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC
The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of lochnericine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a lochnericine.
SMILES: CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C
The molecule is a member of the class of rotenones that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted with geminal methyl groups at position 3, hydroxy group at position 7a and methoxy groups at positions 9 and 10 (the 7aR,13aR stereoisomer). It is isolated from the leaves and twigs of Antheroporum pierrei and exhibits antineoplastic and pesticidal activities. It has a role as a pesticide, an antineoplastic agent and a metabolite. It is an organic heteropentacyclic compound, an aromatic ether, a cyclic ketone and a member of rotenones.
SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)[O-]
The molecule is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a N-benzoylglycine.
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a glucotriose consisting of alpha-D-glucopyranose in which the hydroxy groups at 2 and 3 have each been converted into the corresponding beta-D-glucopyranosyl derivatives.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)[O-])NC(=O)CCN
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. It is a conjugate base of a carnosine and a carnosine zwitterion.
SMILES: CC(C)C1=CC=C(C=C1)C(=O)[O-]
The molecule is a cumate that is the conjugate base of p-cumic acid. It has a role as a plant metabolite. It is a conjugate base of a p-cumic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,3-diglyceride with both acyl groups specified as oleoyl. It is a 1,3-diglyceride, a dioleoylglycerol and a diacylglycerol (18:1/0:0/18:1). It derives from an oleic acid.
SMILES: C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)O)O)O)O)O)O
The molecule is a phlorotannin that is eckol in which the hydroxy group at position 7 is replaced by a 2,4,6-trihydroxyphenoxy group. Isolated from the marine brown alga, Ecklonia cava, it exhibits antioxidant activity. It has a role as a metabolite, an antioxidant and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a phlorotannin and an aromatic ether. It derives from an eckol and a phloroglucinol.
SMILES: C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C
The molecule is a diterpenoid that is a organic heterohexacyclic compound consisting of lactone and epoxide ring systems. It is isolated from Podocarpus macrophyllus. It has a role as a metabolite. It is a diterpenoid, a gamma-lactone, a delta-lactone, an epoxide, a sulfone, a tertiary alcohol and an organic heterohexacyclic compound.
SMILES: C(CC[NH2+]CCC[NH2+]CCC[NH3+])C[NH3+]
The molecule is tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3. It is a conjugate acid of a thermospermine.
SMILES: C1C[C@H](NC1)C(=O)NC2=CC3=CC=CC=C3C=C2
The molecule is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative.
SMILES: COC(=O)CCC/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCCCO)OO
The molecule is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
SMILES: CC(CC(C(=O)[O-])[NH3+])[NH3+]
The molecule is conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group. It is a conjugate acid of a 2,4-diaminopentanoic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H]3C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from Penicillium species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of 2,5-diketopiperazines and an indole alkaloid.
SMILES: CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6.Cl
The molecule is the hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist. It contains a conivaptan.
SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively. It derives from a pentadecanoic acid and a linoleic acid.
SMILES: CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/C(C/C=C\\CCCC(=O)[O-])O
The molecule is a hepoxilin anion that is the conjugate base of hepoxilin A3, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of a hepoxilin A3.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCO
The molecule is a long-chain fatty alcohol that is (13Z)-docosene in which one of the terminal methyl hydrogens at position 1 is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a fatty alcohol 22:1.
SMILES: C1=CN(C=C(C1=O)O)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-mimosine.
SMILES: N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].[Ru+2]
The molecule is a ruthenium coordination entity. It has a role as a ryanodine receptor modulator and a TRP channel blocker.
SMILES: C1=CC2=C(C(=C1)OP(=O)(O)O)C(=CN2)CCN
The molecule is a tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4. It has a role as a fungal metabolite and a hallucinogen. It is an organic phosphate, a tryptamine alkaloid and a primary amino compound. It derives from a tryptamine. It is a conjugate acid of a norbaeocystin(1-).
SMILES: CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C
The molecule is an amino acid amide in which 2-[ethyl(propyl)amino]butanoic acid and 2,6-dimethylaniline have combined to form the amide bond. Used as a local anaesthetic (amide caine), it has rapid onset and long action properties, similar to bupivacaine, and is given by injection during surgical procedures and during labour and delivery. It has a role as a local anaesthetic.
SMILES: C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)NCC(=O)O)N
The molecule is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by a cyano(indol-3-yl)methyl group. It is a S-conjugate, a dipeptide, a member of indoles and a nitrile. It derives from a L-cysteinylglycine and an indole-3-acetonitrile. It is a tautomer of a Cys(IAN)-Gly zwitterion.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(d18:0/24:0).
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)[O-]
The molecule is a linolenate that is the conjugate base of alpha-linolenic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of an alpha-linolenic acid.
SMILES: CC1=C(OC(=O)C(=C1OC)OC)CCCCCCCCCCSC
The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a 10-(methylsulfanyl)decyl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether, a polyketide and an organic sulfide.
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O
The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has a role as a plant metabolite. It is an iridoid monoterpenoid, a cyclopentapyran and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 7-deoxyloganetate.
SMILES: [H+].C[C@@]1(N(C(CO1)(C)C)C(=O)N2C=CN=C2)CCCC3=CC=C(C=C3)Cl
The molecule is an organic cation obtained by protonation of the imidazole group of (S)-oxpoconazole. It is a conjugate acid of a (S)-oxpoconazole. It is an enantiomer of a (R)-oxpoconazole(1+).
SMILES: CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O
The molecule is a tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 7 and 8 and a farnesyl chain at position 2. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a tocotrienol and a vitamin E.
SMILES: CCC1=NC=CN=C1
The molecule is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by an ethyl group. Found particularly in cereals and cereal products, it is present in baked or fried potato, bread, roasted peanuts, and cooked shrimp, as well as cocoa, coffee, and tea. It has a musty, nutty, buttery, peanut odor and a chocolate-peanut taste. It has a role as a fragrance, a flavouring agent and a Maillard reaction product.
SMILES: C1=CC(=C(C=C1N)[N+](=O)[O-])N
The molecule is a primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in permanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). It is a C-nitro compound and a primary amino compound. It derives from a 1,4-phenylenediamine.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O
The molecule is a threonine derivative that is L-threonine in which one of the amino hydrogens is substituted by and adenyloxycarbonyl group It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
The molecule is a glycosyloxyflavone that is apigenin substituted by a beta-L-glucopyranosyl moiety at position 7 via a glycosidic linkage. It is a dihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a beta-L-glucoside. It derives from an apigenin. It is an enantiomer of an apigenin 7-O-beta-D-glucoside.
SMILES: CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl groups. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol.
SMILES: CCNC(C)CC1=CC(=CC=C1)C(F)(F)F
The molecule is a secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It is a secondary amino compound and a member of (trifluoromethyl)benzenes.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])O)N=C(NC2=O)N
The molecule is a ribonucleoside triphosphate oxoanion that is the heptaanion of guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate hexaanion.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)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)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC)O)OC)O)O)O)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O
The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
SMILES: C[C@]1(CC[C@@]2(C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C
The molecule is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 9beta-positions. It has a role as a plant metabolite.
SMILES: CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
The molecule is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate that has R configuration. A proherbicide for quizalofop-P, it is used to control annual and perennial grass weeds in a variety of crops, including potatoes, sugar beet, peanuts, cotton and flax. It has a role as a proherbicide and an agrochemical. It is an ethyl 2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoate and a quinoxaline herbicide. It derives from a quizalofop-P. It is an enantiomer of a (S)-quizalofop-ethyl.
SMILES: C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O
The molecule is a member of the class of quinomethanes that is 3-methylidene-6-oxocyclohexa-1,4-diene-1-carboxylic acid in which the methylidene hydrogens are replaced by 4-carboxy-3-hydroxyphenyl groups. The trisodium salt is the biological stain 'chrome violet CG' while the triammonium salt is 'aluminon'. It has a role as a histological dye, an insulin-like growth factor receptor 1 antagonist and a fluorochrome. It is a monohydroxybenzoic acid, a member of quinomethanes and a tricarboxylic acid. It is a conjugate acid of an aurintricarboxylate.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O
The molecule is an anthocyanin cation consisting of delphinidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(1->6)-beta-D-glucosyl] residue attached at the 3-hydroxy position and a beta-D-glucosyl residue at the 7-hydroxy position. It is a rutinoside, a beta-D-glucoside, a disaccharide derivative and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside betaine.
SMILES: CC1=CC(=O)C2C3C1C2(CC[C@H]3C(C)C)C
The molecule is a sesquiterpenoid isolated from Cyperus rotundus and Cyperus articulatus and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enone, a sesquiterpenoid and a bridged compound.
SMILES: CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)[O-])N2)C)CCC(=O)[O-])C)CCC(=O)[O-])C)CCC(=O)[O-]
The molecule is the cyclic tetrapyrrole anion formed by loss of a proton from each of the four carboxy groups of coproporphyrinogen I. It is a conjugate base of a coproporphyrinogen I.
SMILES: C[C@@H]1CC/C/2=C(/C[C@@H](CC(C[C@@H]12)(C)C)O)\\C
The molecule is a bicyclic sesquiterpenoid that is 2,3,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-ol carrying four additional methyl substiuents at positions 1, 4, 8 and 8. It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbobicyclic compound, a secondary alcohol and a homoallylic alcohol.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#34 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#34 and a (3R)-3,19-dihydroxynonadecanoic acid. It is a conjugate acid of a bhos#34(1-).
SMILES: C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
The molecule is an N(2)-acyl-L-glutamine that is L-glutamine in which one of the hydrogens of the alpha-amino group has been replaced by a 4-(2,4-dichlorophenoxy)butanoyl group. It is a N(2)-acyl-L-glutamine, a dichlorobenzene and an aromatic ether. It derives from a 2,4-DB. It is a conjugate acid of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine(1-).
SMILES: C1=CC=C(C=C1)C[C@H](C(=O)[O-])[NH3+]
The molecule is a D-alpha-amino acid zwitterion that is D-phenylalanine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is an enantiomer of a L-phenylalanine zwitterion. It is a tautomer of a D-phenylalanine.
SMILES: CCCCN(CC)C1=NC(=NC2=C1C(=C(N2C3=C(C=C(C=C3C)C)C)C)C)C
The molecule is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has a role as a corticotropin-releasing factor receptor antagonist. It is a pyrrolopyrimidine and a tertiary amino compound.
SMILES: C(=O)(O)OON=O
The molecule is a carbon oxoacid that is carbonic acid in which one of the hydrogens is replaced by a nitrosoxy group. At physiological pH, nitrosoperoxycarbonic acid is highly unstable, rapidly decomposing to give CO2, NO2, and hydroxyl radicals. It is a carbon oxoacid, a nitroso compound and an organic peroxide. It is a conjugate acid of a nitrosoperoxycarbonate(1-).