jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O
The molecule is a 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). It derives from a hexadecanoic acid and an octadecanoic acid.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).
SMILES: CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C
The molecule is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 1 and 9, a methoxy group at position 3 and a prenyl group at position 2 respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a member of coumestans, a polyphenol, a delta-lactone and an aromatic ether. It derives from a coumestan.
SMILES: CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl
The molecule is a ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is a member of monochlorobenzenes, a member of imidazoles, an aromatic ether, a ketone and a hemiaminal ether.
SMILES: COCOC
The molecule is an acetal that is the dimethyl acetal derivative of formaldehyde. It is an acetal and a diether. It derives from a methanediol.
SMILES: C[C@@H]1C2=C(C[C@H](O1)CC(=O)[O-])C(=O)C3=C(C2=O)C(=O)C(=CC3=O)C4=CC(=C5C(=C4O)C(=C6[C@H](O[C@@H](CC6=C5[O-])CC(=O)[O-])C)O)O
The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an actinorhodin.
SMILES: C(CCCCCCCC(=O)[O-])CCCCCCC=O
The molecule is an omega-oxo fatty acid anion that is the conjugate base of 16-oxohexadecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a long-chain fatty acid anion. It is a conjugate base of a 16-oxohexadecanoic acid.
SMILES: C(CC=O)C[NH3+]
The molecule is an ammonium ion that is the conjugate acid of 4-aminobutanal; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative, an organic cation and an omega-ammonioaldehyde. It is a conjugate acid of a 4-aminobutanal.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O
The molecule is a disaccharide phosphate corresponding to part of the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is a disaccharide phosphate and a glycosylmannose derivative.
SMILES: CC(=CCCC(=C)[C@H]1CC[C@@]2(CCCC(=C)[C@H]2C1)C)C
The molecule is a diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid and a carbobicyclic compound.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O
The molecule is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-GlcA-aManR (aManR = 2,5-anhydro-D-mannitol). It is a heparan sulfate octasaccharide, an amino octasaccharide and an oligosaccharide sulfate.
SMILES: C1=CSC(=C1)CC(=O)O
The molecule is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a member of thiophenes and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a thien-2-ylacetate.
SMILES: C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)OC(=O)C8=CC(=C(C(=C8)OC)OC)OC)OC(=O)C)O
The molecule is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4,5-trimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a steroid saponin, a cholestanoid, a benzoate ester, an acetate ester and a 17-hydroxy steroid. It derives from a 3,4,5-trimethoxybenzoic acid.
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)N2C[C@@H](C[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])O
The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin.
SMILES: CSCCCCCCCC/C=N/O
The molecule is an 8-(methylsulfanyl)nonanal oxime in which the oxime moiety has E configuration. It is a 9-(methylsulfanyl)nonanal oxime and an omega-(methylsulfanyl)-(E)-alkanal oxime.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O
The molecule is an amino disaccharide that is alpha-D-glactopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-alpha-D-galactopyranoside. It is a member of acetamides, an amino disaccharide and a galactosamine oligosaccharide. It derives from an alpha-D-galactose and a N-acetyl-alpha-D-galactosamine.
SMILES: [K+].[I-]
The molecule is a metal iodide salt with a K(+) counterion. It is a scavenger of hydroxyl radicals. It has a role as a radical scavenger and an expectorant. It contains an iodide.
SMILES: C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)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)O)O)CO)CO)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
The molecule is alpha-Neup5Gc-(2->3)-beta-D-Galp-(1->4)-D-Glcp in which the anomeric configuration of the reducing-end glucose is beta. It has a role as an epitope.
SMILES: [C@@H]1([C@@H]([C@H](OC(=O)[C@@H]1O)C(=O)[O-])O)O
The molecule is a carbohydrate acid anion that is the conjugate base of D-glucaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-glucaro-1,5-lactone.
SMILES: C(=O)(C(=O)[O-])[O-].[Na+].[Na+]
The molecule is an organic sodium salt consisting of sodium and oxalate ions in a 2:1 ratio. It has a role as a poison and a reducing agent. It is an oxalate salt and an organic sodium salt. It contains an oxalate(2-).
SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
The molecule is a hydroxyisoflavone that is genistein in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as a metabolite, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an anti-inflammatory agent and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a genistein. It is a conjugate acid of a prunetin-5-olate.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C(NC=NC98)N)O
The molecule is a double-stranded DNA polynucleotide comprising in one strand a repeating sequence of two thymidine residues and and one deoxycytidine residue, with in a complementary strand a repeating sequence of one deoxyguanosine residue and two deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(TTC)] and a poly[d(GAA)].
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)[O-])CO)O
The molecule is an organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose.
SMILES: CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)O
The molecule is a N-acyl-D-phenylalanine, a N-acetyl-D-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-D-phenylalaninate. It is an enantiomer of a N-acetyl-L-phenylalanine.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C(C(C(=NC2=O)N)O)O)CO)O
The molecule is a nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It derives from a cytosine.
SMILES: C[N+](C)(CCCS(=O)(=O)[O-])CCO
The molecule is an ammonium betaine derivative of propanesulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles.
SMILES: C/C(=C\\C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C
The molecule is a retinoid that consists of benzoic acid substituted at position 4 by a 2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl group. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has a role as an antineoplastic agent, a retinoic acid receptor agonist and a teratogenic agent. It is a member of benzoic acids, a retinoid and a member of naphthalenes.
SMILES: C[C@@]12CC[C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
The molecule is a C19-gibberellin, initially identified in Triticum aestivum. It differs from gibberellin A1 in lacking a beta-OH at C-2 but possessing one at C-4 (gibbane numberings). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
SMILES: CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. It is a glycoside and a disaccharide derivative. It derives from a beta-maltose.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCCCCCCCC(=O)O)O)O
The molecule is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3S)-hydroxyhexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (3S)-hydroxyhexadecanedioyl-CoA(5-).
SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1
The molecule is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.
SMILES: CCCCCC(/C=C/C=C\\C/C=C\\CCCCC(=O)O)O
The molecule is a hydroxyoctadecatrienoic acid that consists of 6Z,9Z,11E-octadecatrienoic acid having the hydroxy group located at position 13. It has a role as a metabolite.
SMILES: CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2[O-])OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)[O-])C(=O)C=C(O5)C)OC
The molecule is a phenolate anion that is the conjugate base of aurasperone A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is a conjugate base of an aurasperone A.
SMILES: C1=CC(C(C(C1O)O)O)O
The molecule is a tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is a tetrol, a secondary alcohol and a cyclitol. It derives from a hydride of a cyclohexene.
SMILES: C1=CC(=C(C(=C1)F)F)CO
The molecule is a member of the class of benzyl alcohols that is benzyl alcohol substituted by fluoro groups at positions 2 and 3 respectively. It is an organofluorine compound and a member of benzyl alcohols.
SMILES: CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
The molecule is a mycolate ester formed by esterification of corynomycolic acid with the 6-OH of D-glucose. (C32 is the average tail length of a reported naturally occurring range of 30-36 carbon atoms.) It has a role as an antigen. It derives from a D-glucopyranose and a corynomycolic acid.
SMILES: C[C@H](CCC(=O)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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
The molecule is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1,2-diacyl-3-(beta-D-galactosyl)-sn-glycerol in which the 1- and 2- acyl groups are specified as (9Z,12Z,15Z)-octadecatrienoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a plant metabolite. It derives from an all-cis-7,10,13-hexadecatrienoic acid and an alpha-linolenic acid.
SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
The molecule is an azo dye with a structure consisting of nitrobenzene substituted on the 4-position of the phenyl group with a 4-[N-ethyl-N-(2-hydroxyethyl)]phenylazo group. It has a role as a dye and an allergen. It is a monoazo compound and a member of azobenzenes. It derives from an azobenzene.
SMILES: CCOC(=O)CCC(=O)OCCC(C)C
The molecule is a dieter obtained by the forma condensation of the two carboxy groups of succinic acid with ethanol and 3-methylbutanol respectively. It has a role as a metabolite. It is a diester, a member of dicarboxylic acids and O-substituted derivatives and a succinate ester. It derives from a succinic acid.
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)O)O)CO)COP(=O)(O)O)O)O)O)O)O
The molecule is an oligosaccharide phosphate corresponding to the oligosaccharide repeating unit of Leishmania major promastigote lipophosphoglycan. It has a role as an epitope. It is an oligosaccharide phosphate and a trisaccharide derivative.
SMILES: CS(=O)(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of methionine sulfone; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfone.
SMILES: C(CCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCO
The molecule is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. It is a straight-chain fatty acid and an omega-hydroxy-ultra-long-chain fatty acid. It derives from a triacontanoic acid. It is a conjugate acid of an omega-hydroxytriacontanoate.
SMILES: CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)N
The molecule is a tetrapeptide composed of L-lysine and three L-methionine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine and a L-methionine.
SMILES: C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C
The molecule is an ergot alkaloid produced by the fungus Aspergillus fumigatus that is ergoline which is substituted by methyl groups at the 6 and 8beta positions, and by an acetoxy group at the 9beta position. It has a role as a metabolite. It is an acetate ester and an ergot alkaloid. It is a conjugate base of a fumigaclavine A(1+). It derives from a hydride of an ergoline.
SMILES: B(O)([O-])[O-]
The molecule is a borate ion. It is a conjugate base of a dihydrogenborate. It is a conjugate acid of a borate.
SMILES: CCCC/C=C\\CCCCCCCC(=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 resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-myristoleic acid. It derives from a myristoleic acid. It is a conjugate acid of a (9Z)-myristoleoyl-CoA(4-).
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)[O-])C
The molecule is a penicillinate anion. It is a conjugate base of a 6-aminopenicillanic acid zwitterion. It is a conjugate acid of a 6-aminopenicillanic acid.
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)([O-])[O-]
The molecule is the dianion resulting from the removal of two protons from the phosphate group of 5-amino-6-(5-phospho-D-ribosylamino)uracil. It is a conjugate base of a 5-amino-6-(5-phospho-beta-D-ribosylamino)uracil.
SMILES: C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O
The molecule is the open chain form of D-glucose. It is a D-glucose and an aldehydo-glucose. It is an enantiomer of an aldehydo-L-glucose.
SMILES: CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O)O
The molecule is an abietane diterpenoid that is ferruginol in which a hydrogen of the bridgehead methyl group and the hydrogen ortho to the phenolic hydroxy group have both been replaced by hydroxy groups. It has a role as a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols and a primary alcohol. It derives from a ferruginol.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#28 and a (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of a bhos#28(1-).
SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
The molecule is a benzylisoquinoline alkaloid that is 1,2,3,4-tetrahydroisoquinoline which is substituted by a 4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl group at position 1, a methylenedioxy group at positions 6-7 and a methoxy group at position 8. Obtained from plants of the Papaveraceae family, it lacks significant painkilling properties and is primarily used for its antitussive (cough-suppressing) effects. It has a role as an antitussive, an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is a benzylisoquinoline alkaloid, a tertiary amino compound, a cyclic acetal, an isobenzofuranone, an organic heterobicyclic compound, an organic heterotricyclic compound and an aromatic ether. It derives from a (-)-noscapine hemiacetal.
SMILES: C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=CC(=C(C=C42)F)O)F)C(=O)O
The molecule is a xanthene dye that is fluorescein bearing two fluoro substituents at positions 2' and 7'. It has a role as a fluorochrome.
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+2]
The molecule is a metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone. It is a ferroheme, a gamma-lactone, an azaspiro compound, an oxaspiro compound, a tertiary alcohol, a monocarboxylic acid and a metallochlorin. It derives from a heme d cis-diol. It is a conjugate acid of a cis-heme d hydroxychlorin gamma-spirolactone(1-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and glutaroyl groups at positions 1 and 2 respectively. It is a conjugate acid of a 2-O-glutaroyl-1-O-palmitoyl-sn-glycero-3-phosphocholine(1-).
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O
The molecule is a amino cyclitol glycoside that consists of streptidine having a disaccharyl moiety attached at the 4-position. The parent of the streptomycin class It has a role as an antimicrobial agent, an antimicrobial drug, an antibacterial drug, a protein synthesis inhibitor, a bacterial metabolite and an antifungal agrochemical. It is an antibiotic antifungal drug, an antibiotic fungicide and a member of streptomycins. It derives from a streptidine. It is a conjugate base of a streptomycin(3+).
SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, a first generation antipsychotic and an anticoronaviral agent. It is a tertiary amine, a member of phenothiazines and an organofluorine compound. It derives from a hydride of a 10H-phenothiazine.
SMILES: C(C(C(=O)NCC(=O)O)N)SSCC(C(=O)NCC(=O)O)N
The molecule is an organic disulfide obtained by the oxidation of two Cys-Gly molecules which are then linked via a disulfide bond. It is an organic disulfide and a dipeptide. It derives from a cystine. It is a tautomer of a Cys-Gly disulfide dizwitterion.
SMILES: C(CSSCCN)N
The molecule is an organic disulfide obtgained by oxidative dimerisation of cysteamine. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It is an organic disulfide and a primary amino compound. It derives from a cysteamine.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
The molecule is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an adenosine 5'-phosphate, an acyl monophosphate and an acyl sulfate. It is a conjugate acid of a 5'-adenylyl sulfate(2-).
SMILES: CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC
The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-(methylsulfanyl)phenol.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)[O-]
The molecule is the conjugate base of 3',5'-cyclic CMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic CMP.
SMILES: C(C(=O)[O-])(Cl)Cl
The molecule is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It derives from an acetate. It is a conjugate base of a dichloroacetic acid.