mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <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</smiles> 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-).
The molecule <smiles>S(=O)(=O)(O[C@@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O</smiles> is [(3aS,4R,9S,10aS)-2,6-diamino-10,10-dihydroxy-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate base of a CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).
The molecule <smiles>CC1=C(C(=CC=C1)C2CC2)OC3=NN=C(C=C3OC(=O)N4CCOCC4)Cl</smiles> is a member of the class of pyridazine that is 3-chloropyridazine which has been substituted at positions 5 and 6 by (morpholin-4-ylcarbonyl)oxy and 2-cyclopropyl-6-methylphenoxy groups, respectively. A selective herbicide used to control broad-leaved and grassy weeds in cereals and rice. It has a role as a herbicide, an agrochemical and an EC 2.5.1.117 (homogentisate solanesyltransferase) inhibitor. It is a member of pyridazines, a carbamate ester, a member of morpholines, an aromatic ether, a member of cyclopropanes and an organochlorine compound.
The molecule <smiles>Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is A hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has the role of diuretic. It has the role of sodium channel blocker. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O</smiles> is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has the role of sedative. It has the role of intravenous anaesthetic. It has the role of human metabolite. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 3-hydroxy-5beta-pregnan-20-one .
The molecule <smiles>C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)CN</smiles> is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one which is substituted at position 2 by a p-(aminomethyl)phenyl group. It is a thiopyranopyrimidine, an organic sulfide and a primary amino compound.
The molecule <smiles>O=C(OC)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)NC</smiles> is Proximicin F. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(=O)O)C=C2C(=O)C=4C1=C(O)C(=CC4)[C@@H]5O[C@H]([C@@H](O[C@@H]6O[C@H]([C@@H](O)[C@H](C6)O)C)[C@H](C5)N(C)C)C)=O)C(O)(C(O)C)C</smiles> is Pluraflavin E. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>[H]C(=O)C(O)COP(O)(O)=O</smiles> is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is glyceraldehyde. It is a conjugate acid of glyceraldehyde 3-phosphate(2-). It is also related to or classified as aldehyde . It is also related to or classified as aldotriose phosphate.
The molecule <smiles>OC(C)CCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 20-hydroxyhenicosanoic acid. The major species at pH 7.3. Its functional parent is henicosanoate. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as (omega-1)-hydroxy fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>C=1(C=CC(OS(O)(=O)=O)=CC1)C=C</smiles> is an  aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has the role of human xenobiotic metabolite. Its functional parent is 4-hydroxystyrene. It is a conjugate acid of 4-vinylphenol sulfate(1-). It is also related to or classified as styrenes, aryl sulfate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NC1C(C([C@H](OC1OP(=O)([O-])[O-])CO)O)O</smiles> is dianion of N-acetyl-D-hexosamine 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a N-acetyl-D-hexosamine 1-phosphate.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@H](C1O)O)OP(=O)(O)O)O)OP(=O)(O)O)O</smiles> 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-).
The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC1=C(C(=O)NC(=N1)N)N</smiles> is the dianion resulting from the removal of two protons from the phosphate group of 2,5-diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5'-phosphate. It is an organophosphate oxoanion, an aminopyrimidine, a pyrimidone, a N-glycosyl compound and a ribitol phosphate. It is a conjugate base of a 2,5-diamino-6-(5-phosphono)ribitylamino-4(3H)-pyrimidinone.
The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H](C3)C)C</smiles> is Zosteropenilline D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C(OC2=C(C(=O)C(O)CC3=CC(CC=C(C)C)=C(O)C=C3)C=C(C(O)=C2)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-(5-hydroxy-2-{2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-4-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@]13CC([C@@H]([C@H]3C=C2C(=O)[O-])O)(C)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenic acid.
The molecule <smiles>F[Fe-](F)(F)F</smiles> is tetrafluoroferrate(1-). It is also related to or classified as iron coordination entity, perfluorometallate anion.
The molecule <smiles>C(C(C(=O)O)[NH3+])O</smiles> is an alpha-amino-acid cation that is the conjugate acid of serine. It has a role as a fundamental metabolite. It is a conjugate acid of a serine.
The molecule <smiles>CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N</smiles> is A 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has the role of antineoplastic agent. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as triazoles.
The molecule <smiles>NCCC(O)=O</smiles> is A naturally-occurring beta-amino acid comprising propionic acid with the amino group in the 3-position. It has the role of neurotransmitter. It has the role of inhibitor. It has the role of agonist. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of beta-alaninate. It is also related to or classified as beta-amino acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
The molecule <smiles>C=1(C=CC(OS([O-])(=O)=O)=CC1)C=C</smiles> is A phenyl sulfate oxoanion that is the conjugate base of 4-vinylphenol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has the role of human xenobiotic metabolite. It is also related to or classified as phenyl sulfate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-tetracosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/24:0)(1-).
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)C</smiles> 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.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)\C=C\C(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-indoleacrylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F</smiles> is a trifluorinated corticosteroid used in the form of its propionate ester for treatment of allergic rhinitis. It has a role as an anti-allergic agent and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a corticosteroid, a fluorinated steroid, a 17alpha-hydroxy steroid and a thioester. It derives from a hydride of an androstane.
The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)O[C@H]5CC4)CC3)C)C)C=C6CC7C(C6=C2)=CC(OC7(C)C)(C)C</smiles> is Shearinine C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=C)[C@H](CCC(C)=O)CC([O-])=O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3R)-configuration. It is also related to or classified as 3-isopropenyl-6-oxoheptanoate .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(C)CCCCCCCCCCCCCCCCCCC(=O)O</smiles> is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which one of the hydrogens at position 20 has been replaced by a hydroxy group. Its functional parent is henicosanoic acid. It is a conjugate acid of 20-hydroxyhenicosanoate. It is also related to or classified as long-chain fatty acid .   It is also related to or classified as secondary alcohol . It is also related to or classified as straight-chain saturated fatty acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO</smiles> is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, a primary alcohol and a member of methoxybenzenes.
The molecule <smiles>C(=O)([C@@H](N)CC#C)O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens has been replaced by an ethynyl group. It causes the irreversible inactivation of gamma-cystathionase (also known as cystathionine gamma-lyase) and is used as an affinity labeling reagent for gamma-cystathionase and other enzymes. It has the role of EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It has the role of EC 1.4.3.2 (L-amino-acid oxidase) inhibitor. It has the role of EC 2.6.1.2 (alanine transaminase) inhibitor. It is also related to or classified as terminal acetylenic compound . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O1C(CC(=O)C=2C1=C(C(OC)=C(C2O)CO)C)C3=CC=CC=C3</smiles> is Leridol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide derivative that is the 2''-O-glucosyl derivative of vitexin. Its functional parent is vitexin. It is a conjugate acid of vitexin 2''-O-beta-D-glucoside(1-). It is also related to or classified as C-glycosyl compound, disaccharide derivative.
The molecule <smiles>CCC(C(=O)O)(C(=O)O)C(=O)O</smiles> is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate.
The molecule <smiles>CC(=O)NC(Cc1ccc(O)cc1)C(O)=O</smiles> is an N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group. It has the role of human urinary metabolite. Its functional parent is tyrosine.  It is also related to or classified as phenols . It is also related to or classified as N-acetyl-amino acid, tyrosine derivative.
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O</smiles> is an O-acylcarnitine having 15-carboxypentadecanoyl as the acyl substituent. It has a role as a metabolite. It derives from a hexadecanedioic acid.
The molecule <smiles>CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl</smiles> 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.
The molecule <smiles>BrC([C@H](O)C/C=C(/[C@@H](O)CBr)\C)(CCl)C</smiles> is Plocamenol A. It is also related to or classified as alcohol . It is also related to or classified as organobromine compound .
The molecule <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@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino nonasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino nonasaccharide.
The molecule <smiles>[H]C([H])(C=O)[C@@]([H])(N)[C@]([H])(O)[C@]([H])(C)O</smiles> is A trideoxyhexose carrying a single amino substituent at position 3 and deoxygenated at positions 2, 3 and 6. It is also related to or classified as amino monosaccharide, trideoxyhexose derivative.
The molecule <smiles>C1=CC=NC(=C1)C(=NOC(=O)CC2=CC=C(C=C2)Cl)N</smiles> is 2-(4-chlorophenyl)acetic acid [[amino(2-pyridinyl)methylidene]amino] ester. It is also related to or classified as organochlorine compound .
The molecule <smiles>P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCCN)O</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-octadecenyl and linoleoyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C(CCCCCCCCCCCCC(=O)[O-])CCCCCCCO</smiles> is an omega-hydroxy fatty acid anion resulting from deprotonation of the carboxy group of 21-hydroxyhenicosanoic acid. The major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion .
The molecule <smiles>[C@@]12([C@]([C@]3(C(O[C@@](C1)([C@]3(C(O)(C)C)[H])[H])=O)[H])([C@@H]4[C@H]([C@@]25OC5)O4)O)C</smiles> is A sesquiterpene lactone containing two epoxide groups and two tertiary hydroxy groups that has been isolated from the roots of Coriaria nepalensis. It has the role of plant metabolite.  It is also related to or classified as diol . It is also related to or classified as tertiary alcohol . It is also related to or classified as spiro-epoxide, bridged compound, sesquiterpene lactone, organic heterotetracyclic compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H](OC([C@@H]1O)OP(=O)(O)O)C(=O)[O-])O)O</smiles> is a carbohydrate acid derivative anion arising from selective deprotonation of the carboxy function of D-glucuronic acid 1-phosphate. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-glucuronate. It is a conjugate base of a D-glucuronic acid 1-phosphate.
The molecule <smiles>[NH3+]C(C([O-])=O)C([O-])=O</smiles> is conjugate base of aminomalonic acid arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid anion.
The molecule <smiles>C=1C=CC=C2NC=C(C12)CCCC(N[C@H](C(=O)O)CS)=O</smiles> is an N-acyl-L-alpha-amino acid resulting from the formal condensation of the carboxy group of 4-(indol-3-yl)butanoic acid with the amino group of L-cysteine. It is a conjugate acid of N-[4-(indol-3-yl)butanoyl]-L-cysteinate. It is also related to or classified as secondary carboxamide .  It is also related to or classified as thiol . It is also related to or classified as indoles, N-acyl-L-alpha-amino acid.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> is 3-[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>N1(C([C@@](C2=CC=C(OC3=CC=CC=C3)C=C2)(C)OC1=O)=O)NC4=CC=CC=C4</smiles> is A  5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione that is the (active) (S)-enantiomer of famoxadone. It prevents spore germination and mycelial growth of sensitive fungi and is used in agriculture for the control of various fungal diseases. It has the role of quinone outside inhibitor. It has the role of fungicide. It has the role of agrochemical. It has the role of mitochondrial cytochrome-bc1 complex inhibitor. It is also related to or classified as 5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione .
The molecule <smiles>O.O.Cl.NC(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is A hydrate that is the dihydrate of amiloride hydrochloride. It has the role of diuretic. It has the role of sodium channel blocker. It is also related to or classified as hydrate.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O</smiles> 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.
The molecule <smiles>CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@H]1C)n2</smiles> is A macrolide that is (together with pristinamycin IA) a component of pristinamycin, an oral streptogramin antibiotic produced by Streptomyces pristinaespiralis. Pristinamycin exhibits bactericidal activity against Gram positive organisms including methicillin-resistant Staphylococcus aureus. It has the role of Mycoplasma genitalium metabolite. It has the role of antibacterial drug. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrroline . It is also related to or classified as lactam .  It is also related to or classified as secondary alcohol .   It is also related to or classified as enamide . It is also related to or classified as macrolide . It is also related to or classified as macrolide antibiotic, cyclic ketone, 1,3-oxazoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. It derives from an acetic acid and an octadecanoic acid.
The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=C4C(=C3)C=CC(O4)(C)C)O)O)OC)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 2', a methoxy group at position 7, a prenyl group at position 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a dihydroxyflavanone and a monomethoxyflavanone.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of 6-phospho-D-gluconic acid. It has a role as a fundamental metabolite. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 6-phospho-D-gluconic acid and a 6-phospho-D-gluconate.
The molecule <smiles>O=C1C=C[C@@H]2OC[C@H]1O2</smiles> is isolevoglucosenone. It is also related to or classified as anhydrohexose . It is also related to or classified as deoxyketohexose .
The molecule <smiles>[O-][N+](=O)C(Cl)(Cl)Cl</smiles> is A C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. It has the role of nematicide. It has the role of fumigant insecticide. It has the role of antifungal agrochemical.  It is also related to or classified as organochlorine compound . It is also related to or classified as C-nitro compound, one-carbon compound.
The molecule <smiles>C(CCCCCCCCCCCCCCC([O-])=O)CCC(C)O</smiles> is an (omega-1)-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 19-hydroxyicosanoic acid. The major species at pH 7.3.  It is also related to or classified as (omega-1)-hydroxy fatty acid anion . It is also related to or classified as hydroxy fatty acid anion 20:0.
The molecule <smiles>COc1cc(CCC([O-])=O)cc(OC)c1OC</smiles> is A monocarboxylic acid anion that is the conjugate base of 3,4,5-trimethoxydihydrocinnamic acid, formed by proton loss from the carboxy group. Its functional parent is propionate. It is also related to or classified as monocarboxylic acid anion .