jablonkagroup/chebi_20 huggingface dataset:
SMILES: C(C(=O)[O-])[NH2+]CP(=O)(O)[O-]
The molecule is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a glyphosate. It is a conjugate acid of a glyphosate(2-).
SMILES: CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O.[O-]Cl(=O)(=O)=O
The molecule is a monocarboxylic acid, a xanthene dye and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 520-2(1+).
SMILES: O.[Mg+2].[Cl-].[Cl-]
The molecule is a hydrate that is the monohydrate form of magnesium dichloride. It is a hydrate, an inorganic chloride and a magnesium halide. It contains a magnesium dichloride.
SMILES: CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C\\C=C\\C=C\\C=C\\C4=[N+](C5=C(C4(C)C)C=C(C=C5)NC(=O)CI)C)(C)C
The molecule is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine groups at each end. It has a role as a fluorochrome. It is an organosulfonate oxoanion, an indolium ion and a cyanine dye.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-).
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C
The molecule is a steroid acid that is 4beta,14-dimethyl-5alpha,9beta-9,19-cyclocholest-24-en-3beta-ol in which the 4alpha hydrogen has been replaced by a carboxy group. It is a monocarboxylic acid, a steroid acid, a pentacyclic triterpenoid, a 3beta-hydroxy steroid, a 3beta-sterol, a member of phytosterols and a member of cyclopropanes. It is a conjugate acid of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oate.
SMILES: CCC(=O)O
The molecule is a short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group. It has a role as an antifungal drug. It is a short-chain fatty acid and a saturated fatty acid. It is a conjugate acid of a propionate.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/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 a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.
SMILES: CC1=CC(=O)C2=C(C3=C(C=C2O1)OCO3)O
The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methyl group at position 2 and a methylenedioxy group across positions 6 and 7. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an organic heterotricyclic compound and a member of phenols.
SMILES: CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(C=CC(=C3O2)CC=C(C)C)O
The molecule is a xanthone that is xanthen-9-one bearing hydroxymethyl, 3,3-dimethylallyloxy, methyl, 3,3-dimethylallyl and hydroxy groups at positions 1, 2, 3, 5 and 8 respectively. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
The molecule is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxyhexacosanoyl)sphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/2-OH-26:0)(1-).
SMILES: CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O
The molecule is an aromatic ketone that is thiophene substituted at C-2 by benzoyl and at C-4 by a 1-carboxyethyl group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of thiophenes, a monocarboxylic acid and an aromatic ketone.
SMILES: C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[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)[C@@H](CO)O)(C(=O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O
The molecule is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]36CCC(=O)O6)(C)O)CCC(=O)O.[Fe]
The molecule is a metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, a monocarboxylic acid, an oxaspiro compound and a tertiary alcohol. It is a conjugate acid of a trans-heme d hydroxychlorin gamma-spirolactone(1-).
SMILES: CCCCCC/C=C\\C=C\\CC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (3E,5Z)-dodecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (3E,5Z)-dodecadienoic acid.
SMILES: C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)[O-])OC(=O)C)C)O)C
The molecule is a steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a fusidic acid.
SMILES: CCCCCCCCCCCCOC[C@H](COC(=O)CCCC(=O)OC1=C(C2=C(C=C1)N=C3C=CC(=O)C=C3O2)C)OCCCCCCCCCCCC
The molecule is a diester obtained by formal condensation of the carboxy groups of glutaric acid with the hydroxy groups of (R)-1,2-di-O-dodecanylglycerol and 7-hydroxy-6-methylphenoxazin-3-one. It is an ether lipid, a diester and a phenoxazine. It derives from a glutaric acid. It is an enantiomer of a (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester.
SMILES: CC/C=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 Delta(11)-acyl-CoA having trans-tetradec-11-enoyl as the S-acyl group. It is a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a trans-11-tetradecenoic acid. It is a conjugate acid of a trans-tetradec-11-enoyl-CoA(4-).
SMILES: CC(=CCC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C
The molecule is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
SMILES: C1=CC(=C(C=C1CCC(=O)[O-])O)O
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(3,4-dihydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3,4-dihydroxyphenyl)propanoic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
The molecule is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It has a role as an epitope.
SMILES: C[C@@H]([C@@H](O)P(=O)(O)[O-])O
The molecule is an organophosphonate oxoanion obtained by deprotonation of one of the phosphonate OH groups of (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate base of a (1S,2S)-1,2-dihydroxypropylphosphonic acid. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having icosanoyl (arachidoyl) as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3
The molecule is a member of tryptamines. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It derives from a N,N-dimethyltryptamine.
SMILES: CCC/C=C/C/C=C/C=C/CCCCCCCC(=O)O
The molecule is any octadecatrienoic acid with three double bonds at positions 9, 11 and 14 It is a conjugate acid of a 9,11,14-octadecatrienoate.
SMILES: C[C@H](CCCCCCCCCCCC[C@H](CC(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (16R)-16-hydroxymargaric acid ((16R)-16-hydroxyheptadecanoic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (16R)-16-hydroxymargaric acid.
SMILES: COC1=CC=C(C=C1)SCCC2=CC=NC=C2.Cl
The molecule is a hydrochloride obtained by combining the free base of GS4012 with one molar equivalent of hydrochloric acid. It has a role as a VEGF activator. It is a hydrochloride and a pyridinium salt. It contains a GS4012 free base(1+).
SMILES: Cl[Sb](Cl)Cl
The molecule is an inorganic chloride salt with formula SbCl3. It is used as a reagent for detecting vitamin A and related carotenoids, reacting with the carotenoid to form a blue complex that can be measured by colorimetry (the Carr-Price test). Solutions of antimony trichloride were formerly used for dissolving and removing horn stubs from calves and goats. It has a role as a Lewis acid, an apoptosis inducer and a colorimetric reagent. It is an antimony molecular entity and an inorganic chloride. It derives from a hydride of a stibane.
SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O
The molecule is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane.
SMILES: CC(=CCC/C(=C/CC/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)C
The molecule is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C=O)O)C)C
The molecule is a 3beta-sterol that is zymosterol which carries a formyl group at position 4. It has a role as a Saccharomyces cerevisiae metabolite. It is an aldehyde and a 3beta-sterol. It derives from a zymosterol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)NC(=O)C)O)O)CO)O)O
The molecule is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and an alpha-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H](CO)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is lipid IVA glycosylated with four 3-deoxy-D-manno-octulosonic acid (KDO) residues. It is a conjugate acid of a (KDO)4-lipid IVA(8-).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-).
SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
The molecule is an aromatic ketone that is propiophenone carrying a tert-butylamino group at position 2 and a chloro substituent at position 3 on the phenyl ring. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a secondary amino compound, a member of monochlorobenzenes and an aromatic ketone.
SMILES: O[Si]([O-])([O-])[O-]
The molecule is a trivalent inorganic anion obtained by removal of three protons from silicic acid. It is a silicate ion and a trivalent inorganic anion. It is a conjugate base of a dihydrogensilicate(2-). It is a conjugate acid of a silicate(4-).
SMILES: CC[N+](=C1C=CC2=C(C(=C(OC2=C1)/C=C/C=C/3\\C(C4=C(N3CCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)CCCC(=O)O)C)C5=CC=CC=C5)CC
The molecule is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
SMILES: C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a stilbenoid that is cis-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-resveratrol.
SMILES: C1=C(/C(=C\\CO)/OC1=O)CO
The molecule is a butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 4 and a 2-hydroxyethylidene group at position 5 (the 5E isomer). A direct precursor of patulin in cell-free preparations of Penicillium urticae patulin-minus mutants J1 and S11, but not S15. It has a role as a mycotoxin. It is a butenolide and a primary allylic alcohol.
SMILES: CC1=C2C(=CC=C1)C(=O)C(=C(C2=O)C)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a menaquinone whose side-chain contains six isoprene units in an all-trans-configuration and in which the hydrogen at position 8 on the naphthoquinone ring has been replaced by a methyl group.. It has a role as a bacterial metabolite. It is a member of menaquinones and an 8-methylmenaquinone.
SMILES: CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CO
The molecule is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a bacterial metabolite. It is a member of menaquinones and a primary allylic alcohol. It derives from a menaquinone-9.
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CN=CN3)N
The molecule is an L-histidine derivative that is the amide obtained by formal condensation of the carboxy group of L-histidine 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-histidine derivative.
SMILES: C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)SCC(=O)O
The molecule is a member of 1,3,4-oxadiazoles, a member of furans and a C-nitro compound. It derives from an acetic acid.
SMILES: C(CO)N(CCO)CC(=O)O
The molecule is a bicine that is a Good's buffer substance, pKa = 8.35 at 20 ℃. It is a conjugate acid of a [bis(2-hydroxyethyl)amino]acetate. It is a tautomer of a [bis(2-hydroxyethyl)ammonio]acetate.
SMILES: C(C[C@@H](C(=O)[O-])NC(=O)C[C@@H](C(=O)[O-])[NH3+])C[NH+]=C(N)N
The molecule is a dipeptide zwitterion obtained by transfer of two protons from the carboxy to the amino and guanidino groups of beta-Asp-Arg; major species at pH 7.3. It is a tautomer of a beta-Asp-Arg.
SMILES: CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC=CC=C4)C=C1
The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aromatic ether, an aminopyrimidine and a substituted aniline.
SMILES: [C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-).
SMILES: CC1=C(C(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)Cl
The molecule is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1, chloro group at position 2, hydroxy groups at positions positions 3 and 7, and by a methoxy group at position 9. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a benzochromenone, an aromatic ether, an organic hydroxy compound, a delta-lactone and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.
SMILES: CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)NCCN3CCOCC3)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O
The molecule is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has a role as an apoptosis inducer. It is an azaspiro compound, a member of morpholines, a member of oxindoles, a member of pyrrolidines, a member of monochlorobenzenes, a member of monofluorobenzenes and a secondary carboxamide.
SMILES: C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\\F)\\C(=O)O
The molecule is a fluorotelomer that is oct-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5,6, 6, 7, 7, 8, 8 and 8 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is a fluorotelomer and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: CC1=C(C(=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)OC)C)O
The molecule is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone.
SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)S/C(=N\\S(=O)(=O)O)/CCC=CS(=O)C)O)O)O
The molecule is a glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a glucosinolic acid, a sulfoxide and a cinnamate ester. It derives from a glucoraphenin and a trans-sinapic acid.
SMILES: CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)[O-].[NH4+]
The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapic with 1 mol eq. of ammonia. It contains a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic-ammonium.
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 trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an all-trans-undecaprenyl diphosphate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a triacyl-sn-glycerol in which the 1-acyl group is octadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N
The molecule is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
SMILES: CCCCCC(C(CC=O)SCC(C(=O)NCC(=O)O)N)O
The molecule is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has a role as a Brassica napus metabolite. It is a dipeptide, a hydroxyaldehyde, an aliphatic sulfide and a secondary alcohol.
SMILES: C1=CC(=C(C=C1CO)O)C=O
The molecule is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the phenolic hydroxy group is substituted by a hydroxymethyl group. It is a member of benzaldehydes, a member of phenols and an aromatic primary alcohol. It derives from a salicylaldehyde.
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCCOCCOCCC(=O)N[C@@H](CCCCN=[N+]=[N-])C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CCSCCC(=O)OCCOCCOCCOCCC(=O)NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
The molecule is a glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has a role as an epitope. It is a glycopeptide and an azide.