jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O
The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of oxolanes, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a cycloastragenol.
SMILES: C1=CC=C2C(=C1)C(=O)OI2(=O)O
The molecule is a benziodoxole compound having hydroxy and oxo substituents at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodylbenzoic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O
The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid, an oligosaccharide sulfate, an alpha,beta-unsaturated monocarboxylic acid and an enol. It derives from a N-acetyl-alpha-D-glucosamine.
SMILES: CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO
The molecule is a hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/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 CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.
SMILES: C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O
The molecule is a polyketide that is monacolin L bearing an additional hydroxy substituent at position 8. It has a role as an antimicrobial agent, a fungal metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a secondary alcohol, a polyketide, a carbobicyclic compound, a member of 2-pyranones and a member of hexahydronaphthalenes. It derives from a monacolin L.
SMILES: CF
The molecule is a member of the class of fluoromethanes that is methane in which a single hydrogen is substituted by a fluorine atom. It has a role as a refrigerant. It is a member of fluoromethanes, a fluorohydrocarbon and a member of methyl halides.
SMILES: CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl
The molecule is an organic thiophosphate, an organophosphate insecticide, an organochlorine insecticide and a member of monochlorobenzenes. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-bromo-2-chlorophenol.
SMILES: C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N
The molecule is an oligopeptide comprising nine D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.
SMILES: CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)OC)C=C1
The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(3-methoxyanilino)pyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a CLK4 kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyridazine, an aromatic ether, a substituted aniline, a secondary amino compound and a member of pyrimidines.
SMILES: C(COCC(COCCO)(COCCO)COCCO)O
The molecule is a hydroxypolyether in which a hydroxy-poly(ethylene oxide) chain is connected to each of the methyl groups of neopentane. It is commonly used to crystallise proteins. It has a role as a crystallisation adjutant.
SMILES: C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O
The molecule is an alditol 5-phosphate and a xylitol phosphate. It derives from a xylitol. It is a conjugate acid of a xylitol 5-phosphate(2-).
SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(2-methylpropyl)phenyl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a radical scavenger and a drug allergen. It derives from a propionic acid. It is a conjugate acid of an ibuprofen(1-).
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=C(C=C3)O)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-Tyr-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 tyrosyl [MBP83-99(Y(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
The molecule is a triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol A.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.
SMILES: CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid (HP-DO3A). It is a conjugate base of a H3HP-DO3A.
SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.
SMILES: C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N
The molecule is a 1-(phosphoribosyl)imidazolecarboxamide that is the 5-(5-phospho-beta-D-ribosylamino)methylidene derivative of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).
SMILES: C1=CC(=C(C=C1/C=C\\2/C(=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)O
The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 6 of aureusidin via a glycosidic linkage. It is a beta-D-glucoside and a hydroxyaurone. It derives from an aureusidin.
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)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O)O
The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->6) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from a lactose and a beta-D-GlcpNAc-(1->6)-beta-D-Galp.
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)NC(=O)C)OCCCCCN)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O
The molecule is a linear trisaccharide derivative consisting of N-acetyl-alpha-D-glucosamine, alpha-L-rhamnose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2) and (1->4) with the N-acetylgalactosamine residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
The molecule is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
SMILES: C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C
The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.
SMILES: CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)[O-])/O1
The molecule is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a long-chain fatty acid that is henicosane in which one of the methyl groups has been oxidised to give the corresponding carboxylic acid. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.
SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)COCCOCCNC(=O)[C@H](CS)N)CCSC
The molecule is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O
The molecule is an 1-acyl-sn-glycero-3-phosphoserine(1-) in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine.
SMILES: COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O
The molecule is a flavan glycoside that is (2S)-flavan substituted by a methoxy group at position 4', hydroxy groups at positions 7 and 5' and a beta-D-glucopyranosyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a hydroxyflavan, a methoxyflavan, a beta-D-glucoside, a monosaccharide derivative and a flavan glycoside. It derives from a (2S)-flavan.
SMILES: C(CCN)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a L-lysine and a D-glutamic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O
The molecule is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid carrying an oxo substituent at position 5. An intermediate of specialised proresolving mediators. It is an enone, an icosanoid, a long-chain fatty acid, an oxo fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.
SMILES: C1[C@H](NCC1O)C(=O)O
The molecule is the L-stereoisomer of 4-hydroxyproline. It is a 4-hydroxyproline, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is an enantiomer of a 4-hydroxy-D-proline. It is a tautomer of a 4-hydroxy-L-proline zwitterion.
SMILES: CS(=O)(=O)CC[C@@H](C(=O)O)N
The molecule is an L-methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It has a role as an animal metabolite. It is a L-methionine derivative, a non-proteinogenic L-alpha-amino acid and a methionine sulfone. It is a tautomer of a methionine sulfone zwitterion.
SMILES: C1=CC=C(C=C1)OC2=CC=CC=C2
The molecule is an aromatic ether in which the oxygen is attached to two phenyl substituents. It has been found in muscat grapes and vanilla. It has a role as a plant metabolite.
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O
The molecule is a 16alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid, a 3beta-hydroxy-Delta(5)-steroid and a secondary alpha-hydroxy ketone. It has a role as a human metabolite and a mouse metabolite.
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O
The molecule is a very long-chain fatty acid that is lignoceric acid bearing an (R)-2-hydroxy substituent. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a (R)-2-hydroxylignocerate.
SMILES: CC1=CC(=CC=C1)C(=O)O
The molecule is a methylbenzoic acid carrying a methyl substituent at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.
SMILES: C1C2=CC=CC=C2C(=O)O1
The molecule is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O
The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: C([C@H](C(=O)O)N)C(=O)O
The molecule is the D-enantiomer of aspartic acid. It has a role as a mouse metabolite. It is an aspartic acid and a D-alpha-amino acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
The molecule is a member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has a role as an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor, an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor and an antifungal agrochemical. It is a member of validamycins, a secondary amino compound, a polyol and an antibiotic fungicide. It is a conjugate base of a validamycin A(1+).
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC)O
The molecule is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is a conjugate base of a N-octanoylsphingosine 1-phosphate.
SMILES: COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O
The molecule is a lignan that consists of 1,2,3,4-tetrahydronaphthalene substituted by a hydroxy group at position 7, hydroxymethyl groups at positions 2 and 3, a methoxy group at position 6 and a 3,4-dihydroxyphenyl group at position 1. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a pentol, a polyphenol and a primary alcohol.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)CO)CO)O)O)O)O
The molecule is a branched pentasaccharide consisting of alpha-L-rhamnose, beta-D-glucose and two alpha-D-glucose residues in (1->3), (1->4) and (1->2) sequence, to the non-reducing-end glucose residue of which is also linked (1->3) an alpha-L-rhamnose residue.
SMILES: C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH+]=CN
The molecule is conjugate base of N-formimidoyl-L-glutamic acid having both carboxy groups in anionic form and the imine nitrogen protonated. It is an alpha-amino-acid anion and a dicarboxylic acid anion. It is a conjugate base of a N-formimidoyl-L-glutamic acid.
SMILES: C[C@H](CC[C@@H]([C@@H](C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 27 and has S-configuration at position 25. It has a role as a human xenobiotic metabolite. It is an oxysterol, a cholestanoid, a 3beta-sterol, a 24-hydroxy steroid, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid.
SMILES: CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C
The molecule is a cyclodepsipeptide that is isolated from the previously unculturable bacterial species Eleftheria terrae and is active against gram-positive bacteria. It has a role as an antibacterial agent. It is a peptide antibiotic, a cyclodepsipeptide and a macrocycle.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=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 (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).
SMILES: Cl[Pb]Cl
The molecule is an inorganic chloride consisting of two chlorine atoms covalently bound to a central lead atom. It is a lead coordination entity and an inorganic chloride.
SMILES: CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O
The molecule is an N-sulfonylurea that is N-(2-carboxybenzenesulfonyl)urea bearing additional methyl and 4-methoxy-6-methyl-1,3,5-triazin-2-yl substituents at position N3. A foliar acting, post-emergence herbicide used to control broad-leaved weeds in cereals, normally used as the methyl variant. It has a role as a herbicide. It is a N-sulfonylurea, a methoxy-1,3,5-triazine and a member of benzoic acids.
SMILES: C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)[O-])O
The molecule is the conjugate base of (S)-3-(imidazol-5-yl)lactic acid; major species at pH 7.3. It is a conjugate base of a (S)-3-(imidazol-5-yl)lactic acid.
SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)OC)OC
The molecule is an alkyl cinnamate obtained by the formal condensation of carboxy group of 3,4-dimethoxycinnamic acid with methanol. It is an alkyl cinnamate and a dimethoxybenzene. It derives from a 3,4-dimethoxycinnamic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).
SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
The molecule is a myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has a role as an iron chelator, an antineoplastic agent, a signalling molecule, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a myo-inositol hexakisphosphate(12-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC/C=C/C(=O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).
SMILES: CC(C1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C(=C/C/C=C(\\C)/CC(=O)C=C(C)C)/C
The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin substituted by a 1,2,6,10-tetramethyl-8-oxoundeca-2(E),5(E),9-trienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it exhibits inhibitory effects on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin and a ketone.
SMILES: CC1=C(SC=N1)CCOP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 4-methyl-5-(2-phosphonooxyethyl)thiazole; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-methyl-5-(2-phosphonooxyethyl)thiazole.
SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O
The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-galactosyl residue. It has a role as a metabolite. It is a beta-L-galactoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from an isorhamnetin and a beta-L-galactose.