jablonkagroup/chebi_20 huggingface dataset:
SMILES: CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5
The molecule is an indolecarboxamide obtained by formal condensation of the carboxy group of indole-2-carboxylic acid with the exocyclic amino group of (3S)-3-amino-1-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one. A cholecystokinin antagonist used for treatment of gastrointestinal disorders. It has a role as a cholecystokinin antagonist, a gastrointestinal drug, an antineoplastic agent and an apoptosis inducer. It is a 1,4-benzodiazepinone and an indolecarboxamide.
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=C(C=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O
The molecule is a member of the class of dihydrochalcones isolated from the aerial parts of Verbena litoralis and exhibits stimulating the effect of nerve growth factor (NGF). It has a role as a metabolite and a nerve growth factor stimulator. It is a member of dihydrochalcones, a member of resorcinols and an aromatic ether.
SMILES: CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\\C2=CC=CC=C2)/C3=CC=CC=C3
The molecule is a tertiary amine, an organochlorine compound and an aromatic ether. It has a role as an antineoplastic agent, an estrogen antagonist, an estrogen receptor modulator and a bone density conservation agent. It derives from a hydride of a stilbene.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol that has myristoyl and palmitoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a tetradecanoate ester and a diacylglycerol 30:0. It derives from a hexadecanoic acid.
SMILES: CC(=C)C(=O)OCCO
The molecule is an enoate ester that is the monomethacryloyl derivative of ethylene glycol. It has a role as a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid.
SMILES: C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)[O-]
The molecule is a carboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of beta-D-gentiobiosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-gentiobiosyl crocetin.
SMILES: CC(=CCC[C@@]1([C@H]2CCC(=C)[C@H]([C@@]2(CC[C@H]1Br)C)CC3=C(C=CC(=C3)C(=O)O)O)C)C
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a decahydronaphthalen-1-ylmethyl group which in turn is substituted by a bromo, two methyl groups, a methylidene and a 4-methylpent-3-en-1-yl group at positions 6, 5, 8a, 2 and 5 respectively. A diterpenoid isolated from the Fijian red alga Callophycus serratus, it exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a monohydroxybenzoic acid, an organobromine compound, a diterpenoid and a carbobicyclic compound.
SMILES: COC1=CC=CC=C1C[NH2+]CCCCCC[NH2+]CCCCCCCC[NH2+]CCCCCC[NH2+]CC2=CC=CC=C2OC
The molecule is an organic cation obtained by protonation of the four amino groups of methoctramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a methoctramine.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)OC)O
The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2,3-di-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
SMILES: COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
The molecule is a lignan that is 7,9':7',9-diepoxylignane substituted by hydroxy groups at positions 4 and 4' and methoxy groups at positions 3, 3', 5 and 5' respectively. It has a role as a plant metabolite. It is a lignan, a polyphenol, an aromatic ether, a furofuran and a polyether.
SMILES: C([C@H](C(=O)[O-])O)O
The molecule is a glycerate that is the conjugate base of D-glyceric acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a D-glyceric acid.
SMILES: C1=CC(=CC(=C1)O)N
The molecule is an aminophenol that is one of three amino derivatives of phenol which has the single amino substituent located meta to the phenolic -OH group.
SMILES: C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C[C@H](O[C@H]8O7)OC)O)(C(=O)OC)O)C(=O)OC)OC(=O)C
The molecule is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an epoxide, a tertiary alcohol, a secondary alcohol, a methyl ester and an enoate ester. It derives from a tiglic acid.
SMILES: C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 24 and 25 (with 1S,24S-configuration).
SMILES: C(C(=O)/C=C(\\C=C/C(=O)O)/O)C(=O)O
The molecule is an oxodicarboxylic acid that is a tautomer of 4-maleylacetoacetic acid in which the carbonyl of the alpha,beta-unsaturated ketone moiety has tautomerised to the corresponding enol (the 2Z,4E isomer). It is an oxo dicarboxylic acid and an enol. It is a tautomer of a 4-maleylacetoacetic acid.
SMILES: C1=CC=C2C(=C1)C(=C(N2)O)CC(C(=O)O)N
The molecule is a hydroxytryptophan that is tryptophan substituted by a hydroxy group at position 2 on the indole ring. It has a role as a human urinary metabolite.
SMILES: CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@H]1C/C=C\\CCCC(=O)O)O)O
The molecule is a prostanoid that is prostaglandin E2 having inverted stereochemistry at the 8-position. It has a role as a rat metabolite, a bronchoconstrictor agent, a vasoconstrictor agent and a human metabolite. It is a cyclic ketone, a secondary alcohol, a prostanoid and a diol. It derives from a prostaglandin E2.
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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)CO)O)O)O)O)O
The molecule is a branched amino pentasaccharide consisting of two repeating units of beta-D-Gal-(1->4)-beta-D-GlcNAc joined by a (1->3)-linkage with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc, an amino pentasaccharide and a glucosamine oligosaccharide.
SMILES: C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO
The molecule is a steroid saponin that is avenacoside A lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a trisaccharide derivative, a steroid saponin, a spiroketal and a hexacyclic triterpenoid. It derives from a nuatigenin and an avenacoside A.
SMILES: C(=O)(C(Cl)(Cl)Cl)O
The molecule is a monocarboxylic acid that is acetic acid in which all three methyl hydrogens are substituted by chlorine. It has a role as a metabolite, a carcinogenic agent and a mouse metabolite. It is a monocarboxylic acid and an organochlorine compound. It derives from an acetic acid. It is a conjugate acid of a trichloroacetate.
SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC
The molecule is a second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and {N-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-threonyl}amino side groups located at positions 3 and 7beta respectively. It is a peptide and a cephalosporin.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1,2-diglyceride with linolenoyl and oleoyl as the two acyl groups. It derives from an oleic acid and an alpha-linolenic acid.
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(O2)O)NC(=O)C)O)O)O)O)O
The molecule is an amino disaccharide consisting of N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 6-position. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: [H+].CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
The molecule is an organic cation obtained by protonation of osimertinib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an osimertinib.
SMILES: C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=NC=CS3)O
The molecule is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline, a quinolone and an olefinic compound.
SMILES: C(=O)C(C(=O)O)N
The molecule is a non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. It is a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a serine.
SMILES: C[C@]12CCC[C@](C1)([C@@H]3CC([C@H]3CC2)(C)C)O
The molecule is a carbotricyclic compound that is tricyclo[6.3.1.0(2,5)]dodecane which is substituted by a hydroxy group at position 1 and by methyl groups at positions 4, 4, and 8 (the 1S,2R,5S,8R-diastereoisomer). It has a role as a bacterial metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a tertiary alcohol.
SMILES: CC[C@@H](C)[C@H]1C(=O)N(CC(=O)O[C@@H](C(=O)N[C@H](C(=O)N(CC(=O)O[C@@H](C(=O)N1)CC2=CC=CC=C2)C)[C@H](C)CC)CC3=CC=CC=C3)C
The molecule is a cyclodepsipeptide isolated from the cell extract of the entomopathogenic fungus Hirsutella kobayasii BCC 1660 and exhibits antimycobacterial and antimalarial activities. It has a role as a metabolite, an antimycobacterial drug and an antimalarial. It is a cyclodepsipeptide and a macrocycle.
SMILES: CC(C)C(C(=O)OC)NC(=O)C
The molecule is a valine derivative with one of the amine hydrogens replaced by an acetyl group and the carboxylic acid hydrogen replaced by a methyl group. It has a role as a metabolite.
SMILES: CC/C(=C(/CC)\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
The molecule is an olefinic compound that is trans-hex-3-ene in which the hydrogens at positions 3 and 4 have been replaced by p-hydroxyphenyl groups. It has a role as an antineoplastic agent, a carcinogenic agent, a xenoestrogen, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an antifungal agent, an endocrine disruptor, an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor, an autophagy inducer and a calcium channel blocker. It is a polyphenol and an olefinic compound.
SMILES: C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is hexacosane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It is a conjugate acid of a hexacosanedioate(2-). It derives from a hydride of a hexacosane.
SMILES: C1=CC=C2C(=C1)C(=O)NC(=N2)N
The molecule is a member of the class of quinazolines that is 1,2,3,4-tetrahydroquinazoline in which the hydrogens at positions 2 and 4 have been replaced by imino and oxo groups, respectively.
SMILES: COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a methyl ester, an aldehyde, an enoate ester, a secoiridoid glycoside and a member of pyrans.
SMILES: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
The molecule is the citrate salt of sildenafil. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It contains a sildenafil.
SMILES: CCCCCCCCCCCC(=O)NCCO
The molecule is an N-(long-chain-acyl)ethanolamine resulting from the formal condensation of the carboxy group of dodecanoic acid (myristic acid) with the amino group of ethanolamine. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a dodecanoic acid.
SMILES: C1=NC(=O)NC(=C1F)N
The molecule is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has a role as a prodrug. It is an organofluorine compound, a pyrimidone, an aminopyrimidine, a nucleoside analogue and a pyrimidine antifungal drug. It derives from a cytosine.
SMILES: CC(=C[C@@H]1C[C@H]([C@@H](O1)OC)[C@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)C
The molecule is a triterpenoid saponin isolated from Sapindus mukorossi and has been shown to exhibit inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a triterpenoid saponin, a disaccharide derivative, a member of oxolanes and a tirucallane triterpenoid.
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\\C)C)O)OC.Cl
The molecule is a hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It contains a retaspimycin(1+).
SMILES: C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]2([C@@H](OC4(C)C)CC(=O)O)CO)C)[C@H](C5=COC=C5)O
The molecule is a limonoid, a dicarboxylic acid, a member of furans and an epoxide. It is a conjugate acid of a limonoate(2-).
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
The molecule is the organophosphate oxoanion that is the tetraanion of TTP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a TTP.
SMILES: CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O.Cl
The molecule is the hydrochloride salt of lomefloxacin. It is administered by mouth to treat bacterial infections including bronchitis and urinary tract infections. It is also used topically as eye drops for the treatment of bacterial conjunctivitis, and as ear drops for the treatment of otitis externa and otitis media. It has a role as a photosensitizing agent, an antimicrobial agent and an antitubercular agent. It contains a lomefloxacin.
SMILES: [O-]P(=O)([O-])[O]
The molecule is an inorganic radical anion, a phosphate ion and a divalent inorganic anion. It is a conjugate base of a hydroxidotrioxidophosphate(.1-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z,19Z)-3-oxodocosatetraenoyl-CoA(4-).
SMILES: C/C/1=C\\[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O3)C)OC
The molecule is a germacranolide that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, a gamma-lactone, an enoate ester and a cyclic ether.
SMILES: C[C@H]([C@@H](C(=O)NC1=CC2=CC=CC=C2C=C1)N)O
The molecule is an L-threonine derivative that is the amide obtained by formal condensation of the carboxy group of L-threonine 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-threonine derivative.
SMILES: C1=CC(=CC=C1/C=C\\C(=O)NCCCC[NH+]=C(N)N)O
The molecule is a p-coumaroylagmatine(1+) in which the double bond of the coumaroyl component has Z-geochemistry. It is a conjugate base of a (Z)-p-coumaroylagmatine.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a 3beta-sterol, a cholestanoid and a Delta(5),Delta(7)-sterol. It has a role as a human metabolite and a mouse metabolite.
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)OC[C@@H]3[C@H]([C@@H]([C@@H](C(O3)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O
The molecule is a mannotetraose comprised of a trisaccharide unit of D-mannose residues linked sequentially alpha(1->2) and alpha(1->6), while to the residue proximal to that at the reducing end is linked alpha(1->6) the fourth D-mannose residue.
SMILES: CC/C=C/C(C#CCC(C=C)O)O
The molecule is a glycol that is (8E)-undeca-1,8-dien-5-yne with the two hydroxy substituents located at positions 3 and 7. It is a glycol, an olefinic compound, a secondary alcohol and an acetylenic compound.
SMILES: CC(C)CCCCCCC/C=C\\C(=O)N1CCCCC1
The molecule is an N-acylpiperidine resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the amino group of piperidine. It is an enamide, a fatty amide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.
SMILES: COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
The molecule is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a flavonolignan, a polyphenol, a member of guaiacols and a secondary alpha-hydroxy ketone.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O
The molecule is a disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond. It has a role as an environmental contaminant, a xenobiotic and a sweetening agent. It is a disaccharide derivative and an organochlorine compound.
SMILES: C1=CC(=C(C(=C1)Cl)N)C2=CNC=C2
The molecule is a member of the class of pyrroles carrying a 2-amino-3-chlorophenyl substituent at position 3. It has a role as a bacterial metabolite. It is a member of pyrroles, a member of monochlorobenzenes, a substituted aniline and an indole alkaloid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)O
The molecule is a 1-acyl-sn-glycerol in which the acyl group is specified as oleoyl. It is a 1-acyl-sn-glycerol and a 1-oleoylglycerol. It derives from an oleic acid.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
The molecule is a triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a benzoate ester, a diol, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCC(=O)NCC(=O)O)O
The molecule is a C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is a C-nitro compound, a phosphonic ester and a N-acylglycine.
SMILES: CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)CO)O
The molecule is a hydroxy-cannabidiol that is cannabidiol in which the methyl group that is attached to the double bond of the cyclohexene ring has been oxidised to the corresponding hydroxymethyl group. It is one of the main metabolites of cannabidiol by human liver microsomes, produced particularly by CYP2C19. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a primary alcohol.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a phosphatidylethanolamine 36:1 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine.
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)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.
SMILES: C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O
The molecule is a hydroxyisoflavone that is genistein substituted by an additional hydroxy group at position 2'. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It derives from a genistein. It is a conjugate acid of a 2'-hydroxygenistein(1-).
SMILES: C[C@](CCC(=O)N)(C(=O)O)N
The molecule is a non-proteinogenic L-alpha-amino acid that is L-glutamine substituted by a methyl group at position 2. It derives from a L-glutamine.
SMILES: C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N=O
The molecule is a pyrimidine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a sulfonamide, a member of pyrimidines and a nitroso compound. It derives from a sulfanilamide.
SMILES: CC1CC2=C(C(O1)OC)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O
The molecule is an organic heterotricyclic compound that is 4,10-dihydro-1H,3H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as an EC 3.5.2.6 (beta-lactamase) inhibitor and a Chaetomium metabolite. It is an organic heterotricyclic compound, a monocarboxylic acid, a member of catechols, a cyclic ketone and a cyclic ether.