jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=CC(=O)[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O
The molecule is the acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA. Major species at pH 7.3. It is a conjugate base of a [(1R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetyl-CoA.
SMILES: C1=CC=C(C(=C1)CC(=O)[O-])O
The molecule is the monocarboxylic acid anion formed from (2-hydroxyphenyl)acetic acid by loss of a proton from the carboxy group; major microspecies at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (2-hydroxyphenyl)acetic acid.
SMILES: C1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@H]6[C@H](CCC(=O)[C@H]6C[C@]5(C(=O)N3[C@H]2[C@H]1O)SS4)O
The molecule is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a lactam, an organic disulfide, an organic heterohexacyclic compound, a secondary alcohol, a cyclic ketone and a diol.
SMILES: C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a cyclopentapyran, a monoterpene glycoside, a monosaccharide derivative, an iridoid monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 7-deoxyloganetic acid. It is a conjugate acid of a 7-deoxyloganate.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)OC(CO)CO)/O2)O)O
The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins I and a diol. It derives from a prostaglandin I2.
SMILES: [C@H]([C@H](C(=O)O)O)(C(=O)O)N
The molecule is a 3-hydroxy-L-aspartic acid. It is a conjugate acid of a (3R)-3-hydroxy-L-aspartate(1-) and a (3R)-3-hydroxy-L-aspartate(2-). It is an enantiomer of a (3S)-3-hydroxy-D-aspartic acid.
SMILES: CNC(=O)CCC(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion. It derives from a 2-oxoglutaramate. It is a conjugate base of a N-methyl-2-oxoglutaramic acid.
SMILES: CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@@H](CC4(C)C)O)C
The molecule is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2.
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
The molecule is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
SMILES: CC(C(CC(=O)[O-])C(=O)[O-])(C(=O)[O-])O
The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of 3-hydroxybutane-1,2,3-tricarboxylic acid; major microspecies at pH 7.3. It is a conjugate base of a 3-hydroxybutane-1,2,3-tricarboxylic acid.
SMILES: CCCCCCCCC/C=C/C(=O)[O-]
The molecule is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an unsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a trans-2-dodecenoic acid.
SMILES: C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C
The molecule is a triterpene glycoside that is lanost-8-ene substituted by hydroxy groups at positions 25 and 28, a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a triterpenoid saponin, a tetracyclic triterpenoid, a tertiary alcohol, a beta-D-glucoside and a primary alcohol.
SMILES: CC(CCl)Cl
The molecule is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane.
SMILES: C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
The molecule is a flavanone glycoside that consists of fustin attached to a beta-D-galactosyl moiety at position 3 via a glycosidic linkage. It is a beta-D-galactoside, a monosaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from a fustin.
SMILES: CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C
The molecule is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
SMILES: C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N
The molecule is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It derives from an adenine. It is a conjugate acid of an adefovir(1-).
SMILES: COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)O)OC)OC)OC)O
The molecule is a heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor. It has a role as a HIV-1 integrase inhibitor. It is an alkaloid, a heterocyclyl sulfate, a delta-lactone and a member of guaiacols. It is a conjugate acid of a lamellarin alpha 20-sulfate(1-).
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
The molecule is a oxysterol that is cholesterol in which the hydrogen at the 4beta position has been replaced by a hydroxy group. A metabolite of cholesterol formed by the drug-metabolizing enzyme cytochrome P450 3A4, it is one of the major oxysterols in the human circulation. It has a role as a human metabolite. It is an oxysterol, a 3beta-sterol, a diol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
SMILES: COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
The molecule is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.
SMILES: CC(=CCC1=C(C(=CC(=C1)C2=C(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)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C
The molecule is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe]
The molecule is the complex formed between iron(III) and citrate. It has a role as an Escherichia coli metabolite. It derives from a citric acid.
SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O
The molecule is dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-phosphate.
SMILES: CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl
The molecule is a member of pyrroles, a member of monochlorobenzenes, a monocarboxylic acid and an aromatic ketone. It has a role as a non-steroidal anti-inflammatory drug and a cardiovascular drug. It derives from an acetic acid.
SMILES: CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)C
The molecule is a hydroxybenzoate having the hydroxy group at the 4-position together with a geranyl group at the 3-position; major species at pH 7.3. It is a conjugate base of a 3-geranyl-4-hydroxybenzoic acid.
SMILES: [C@H]1([C@H](C([C@H]([C@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
The molecule is a myo-inositol bisphosphate in which the two phosphate groups are located at positions 3 and 5 It is a conjugate acid of a 1D-myo-inositol 3,5-bisphosphate(4-).
SMILES: CCCCC/C=C\\C[C@H](C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N)O
The molecule is a leukotriene with formula C23H39NO6S that results from the metabilism of leukotriene B4 by human keratinocytes. It has a role as a human xenobiotic metabolite. It is a L-cysteine thioether, an amino dicarboxylic acid, a leukotriene, a non-proteinogenic L-alpha-amino acid, a secondary alcohol and a diol. It is a conjugate acid of a (12R)-hydroxy-10,11-dihydroleukotriene E4(1-).
SMILES: CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C
The molecule is an erythromycin that consists of erythronolide B having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide B.
SMILES: C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organic sulfur anion, an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide.
SMILES: C(/C=C/C(=O)[O-])C(=O)[O-]
The molecule is a pentenedioate that is the dianion obtained by the deprotonation of both the carboxy groups of glutaconic acid. It has a role as a human metabolite. It is a conjugate base of a glutaconate(1-).
SMILES: CC(C)COC1=CC(=CC=C1)OCC(=O)NC2=CC=C(C=C2)OC
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-isobutoxyphenoxyacetic acid with the amino group of 4-methoxyaniline. It has a role as an antifungal agent and a glycerophosphoinositol synthesis inhibitor. It is a monocarboxylic acid amide, an aromatic ether and an aromatic amide. It derives from a phenylacetic acid.
SMILES: C([C@@H](C(=O)O)N)[S]
The molecule is a cysteinyl radical derived from L-cysteine. It has a role as a fundamental metabolite. It is a cysteinyl radical and a L-amino acid radical. It derives from a L-cysteine. It is an enantiomer of a D-cysteinyl radical.
SMILES: CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO
The molecule is a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate in which the chiral centre at position 14 has S-configuration. It is a conjugate base of a (7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)O)(C)COC(=O)C6CC6)OC(=O)C7CC7
The molecule is an organic heterotetracyclic compound that is 1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-11-one which is substituted by methyl groups at positions 4, 6a, and 12b; hydroxy groups at positions 3, 6, and 9; and a cyclopropycarbonyloxymethyl group and a cyclopropylcarbonyloxy group at positions 17 and 18 respectively, and a pyridin-3-yl group at position 14 (the (3S,4R,4aR,6S,6aS,12R,12aS,12bS stereoisomer). It is an insecticide that is effective against sucking insects on fruit, vegetables and nuts. It has a role as an insecticide, an agrochemical and a TRPV channel modulator. It is a cyclopropanecarboxylate ester, a member of pyridines, an organic heterotetracyclic compound and a secondary alcohol.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])OC1[C@@H]([C@H]([C@@H](CO1)O)O)O
The molecule is conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3. It is a conjugate base of a dolichyl D-xylosyl phosphate.
SMILES: C1[C@H]([C@H]([C@@H](C(O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is a glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-glucose and a D-arabinopyranose.
SMILES: C(COP(=O)(O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
The molecule is a dialkyl phosphate in which the alkyl group specified is perfluorodecyl. It has a role as an environmental contaminant and a xenobiotic. It is a dialkyl phosphate and an organofluorine compound.
SMILES: CC1=C(C2=C(C(=C1OC)C=O)O[C@@H](CC2=O)C3=CC=CC=C3)O
The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7, a methyl group at position 6 and a formyl group at position 8. Isolated from 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 an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a monohydroxyflavanone, a monomethoxyflavanone and an aldehyde.
SMILES: CC(=CCC/C(=C/C[C@@]12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@@]1(O2)C)/C)C
The molecule is an organic heterotricyclic compound resulting from the formal epoxidation of the 2-3 double bond of the 1,4-naphthoquinone moiety of phosphatoquinone B. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols, an epoxide, a cyclic ketone and an organic heterotricyclic compound.
SMILES: C(CC(=O)[O-])/C(=C/C(=O)[O-])/C(=O)[O-]
The molecule is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a but-1-ene-1,2,4-tricarboxylic acid.
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
The molecule is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCC(C(=O)[O-])O
The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid.
SMILES: CC(=C)[C@H](CC([C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)O)O
The molecule is a tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the 3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hexol and a tertiary alcohol. It derives from a hydride of a dammarane.
SMILES: C1CC[NH+](CC1)C2(CC[NH+](CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N
The molecule is an ammonium ion resulting from the protonation of both of the tertiary amino groups of pipamperone. It is a conjugate acid of a pipamperone.
SMILES: CC(=O)NCCCC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 4-acetamidobutanoic acid.
SMILES: C([C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O
The molecule is an allose phosphate consisting of D-allose having a monophosphate group at the 6-position. It has a role as an Escherichia coli metabolite. It derives from a D-allose. It is a conjugate acid of a D-allose 6-phosphate(2-).
SMILES: C(CCNCC(=O)[C@@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N
The molecule is an L-lysine derivative having a psicosyl group attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a D-psicose. It is a conjugate base of a psicosyllysine(1+).
SMILES: C1=C(C=C(C(=C1O)O)O)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)C(=O)O)O)O)O
The molecule is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone and a monosaccharide derivative.
SMILES: CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC
The molecule is an organic heterotricyclic compound that is 9,10-dihydroxy-1H-benzo[g]isochromen-1-one substituted at positions 3 and 7 by methyl and methoxy groups respectively. It has a role as a plant metabolite. It is an organic heterotricyclic compound, a lactone, a member of phenols, an aromatic ether, a polyketide and a naphtho-alpha-pyrone. It derives from a nor-toralactone.
SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].C(C(=O)O)N.Cl[Ru]
The molecule is a ruthenium coordination entity that acts as a water-soluble carbon monoxide-releasing molecule. It has a role as a nephroprotective agent, an antibacterial agent, an anti-inflammatory agent, an anticoagulant, an EC 1.11.2.2 (myeloperoxidase) inhibitor, a neuroprotective agent and a mitochondrial respiratory-chain inhibitor. It is a metal carbonyl and a ruthenium coordination entity.
SMILES: C1=CC=C(C(=C1)CNC(=O)CNCC(C2=CC=CC=C2Cl)O)F
The molecule is a secondary carboxamide that is 2-amino-1-(2-chlorophenyl)ethanol in which one of the amino hydrogens is substituted by a 2-[(2-fluorobenzyl)amino]-2-oxoethyl group. It is a monofluorobenzene, a member of monochlorobenzenes, a secondary alcohol, a secondary carboxamide and a secondary amino compound.
SMILES: COC1=CC(=C(C=C1Cl)OC)Cl
The molecule is a dimethoxybenzene that is p-dimethoxybenzene which is substituted by chlorines at positions 2 and 5. A fungicide formerly used as a seed treatment, it is not approved for use in the European Union. It has a role as an antifungal agrochemical. It is a dimethoxybenzene, a dichlorobenzene and an aromatic fungicide.
SMILES: C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O
The molecule is a monocarboxylic acid that is glycolic acid in which the hydrogen attached to the 2-hydroxy group is replaced by a 1-benzyl-1H-indazol-3-yl group. Although it has anti-inflammatory, antinecrotic, choleretic and antilipidaemic properties and has been used for the treatment of various inflammatory skin disorders, its principal effect is to inhibit the denaturation of proteins. Its lysine salt is used in the management of cataracts. It has a role as a radical scavenger and a non-steroidal anti-inflammatory drug. It is a member of indazoles and a monocarboxylic acid.
SMILES: CCCCCCC/C=C/C(=O)OCC
The molecule is a fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-decenoic acid.
SMILES: C([C@H](COP(=O)(O)OCC(CO)O)O)O
The molecule is a glycerophosphoglycerol where both glycerol moieties are attached at primary positions and one stereocentre has R-configuration. It is a conjugate acid of a sn-glycero-3-phosphoglycerol(1-).
SMILES: CCC/C=C/C=C\\C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)C)O)C
The molecule is a phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a primary allylic alcohol.
SMILES: CC(=C)C1CCC(=CC1)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of perillic acid. It has a role as a mouse metabolite. It derives from a perillic acid.
SMILES: C[C@@H](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)O
The molecule is a 3-hydroxybutanoyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxybutyric acid. It is a conjugate acid of a (S)-3-hydroxybutanoyl-CoA(4-).
SMILES: CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N.[Zn+2].[Zn+2]
The molecule is a mixture of three allergens: diphenylguanidine, zinc dibutyldithiocarbamate and zinc diethyldithiocarbamate, chemicals used as fungicides and pesticides, and also in the manufacture of many rubber products. It contains a zinc dibutyldithiocarbamate, a zinc diethyldithiocarbamate and a 1,3-diphenylguanidine.
SMILES: CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)[NH3+])OC
The molecule is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC/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)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
The molecule is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.
SMILES: CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)O)C(=C)C
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid and a triterpenoid.
SMILES: C[C@H]1[C@@H]2[C@](C[C@@H](O1)O[C@H]3[C@@H]4[C@H]5C6=NC(=CS6)C(=O)N[C@@H](COC(=O)C7=C(CO4)C8=C(COC3=O)C=CC=C8N7O)C9=NC(=CS9)C1=NC(=C(C=C1C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\\C)/OC)/C1=NC(=CS1)C(=O)N5)[C@@H](C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)N)(OCN2C)C
The molecule is a heterodetic cyclic peptide isolated from Amycolatopsis fastidiosa. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite.