mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)(/C(/N)=C/[C@H](O)[C@H](O)CO)O</smiles> is A hexonic acid derivative that is (2Z,4S,5R)-4,5,6-trihydroxyhex-2-enoic acid substituted at position 2 by an amino group. It is also related to or classified as alpha-amino acid . It is also related to or classified as hexonic acid derivative.
The molecule <smiles>C=1(O)C(=CC(=CC1)C2=C(C=C(C=C2)F)F)C(NN3C(CSC3C4=CC=CC=C4F)=O)=O</smiles> is 5-(2,4-Difluorophenyl)-N-[2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-2-hydroxybenzamide. It has the role of anticoronaviral agent. It is also related to or classified as biphenyls.
The molecule <smiles>Nc1ccc(Cl)cc1</smiles> is A chloroaniline in which the chloro atom is para to the aniline amino group. It is also related to or classified as chloroaniline, monochlorobenzenes.
The molecule <smiles>CC[Si](C)(C)C</smiles> is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.
The molecule <smiles>[C@@H](CCC/C=C\CCCCCCCCC)([C@H]([C@H](CO)[NH3+])O)O</smiles> is A cationic sphingoid that is the conjugate acid of (4R)-hydroxysphing-(8Z)-enine, obtained by protonation of the primary amino function; major species at pH 7.3. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C</smiles> is a macrolide antibiotic that is narbonolide having a 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue attached at position 6. It is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a narbonolide. It is a conjugate base of a narbomycin(1+).
The molecule <smiles>N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N</smiles> is (2S)-2-cyano-1-(4-phenyl-L-phenylalanyl)pyrrolidine. It is also related to or classified as biphenyls, N-acylpyrrolidine, pyrrolidinecarbonitrile, L-phenylalanine derivative.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (12R)-12-hydroxytridecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#22 and a (12R)-12-hydroxytridecanoic acid.
The molecule <smiles>[NH3+]CCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is zwitterionic form of carnosine. It is a conjugate acid of carnosinate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine betaine which has octadecyl as the alkyl group. PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, a hematologic agent, a vasodilator agent and a bronchoconstrictor agent.
The molecule <smiles>C1=CC(=CC=2C=CN(C21)S(=O)(=O)C3=CC=C(C=C3)C)C(OC4=CC(=CN=C4)Cl)=O</smiles> is (5-Chloropyridin-3-yl) 1-(4-methylphenyl)sulfonylindole-5-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C(C(CO)(CO)N)O</smiles> is a primary amino compound that is tert-butylamine in which one hydrogen attached to each methyl group is replaced by a hydroxy group. A compound widely used as a biological buffer substance in the pH range 7--9; pKa = 8.3 at 20 ℃; pKa = 7.82 at 37 ℃. It has a role as a buffer. It is a triol and a primary amino compound. It is a conjugate base of a member of Htris.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 30:0 in which the acyl group specified at positions 1 and 2 is pentadecanoyl. It derives from a pentadecanoic acid.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C</smiles> is a monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is an apo carotenoid C35 terpenoid and a monocarboxylic acid. It is a conjugate acid of a neurosporaxanthin(1-).
The molecule <smiles>Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O</smiles> is A hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has the role of plant metabolite. It is a conjugate acid of gossypetin-3-olate. It is a conjugate acid of gossypetin(1-).  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as hexahydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is an inositol inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-).
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-serine.
The molecule <smiles>CN1CCCC(CC2c3ccccc3Sc3ccccc23)C1</smiles> is metixene. It has the role of histamine antagonist. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It is also related to or classified as piperidines, thioxanthenes.
The molecule <smiles>[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is an inorganic sodium salt comprised of a diphosphate(4-) anion and four sodium(1+) cations. More commonly known as tetrasodium pyrophosphate, it finds much use in the food industry as an emulsifier and in dental hygiene as a calcium-chelating salt. It has a role as a food emulsifier and a chelator. It contains a diphosphate(4-).
The molecule <smiles>CCC1=C2C(=CC=C1)C3=C(N2)[C@@](OCC3)(CC)CC(=O)O</smiles> is the R-enantiomer of etodolac. It is inactive, in contrast to the enantiomer, (S)-etodolac, which is a preferential inhibitor of cyclo-oxygenase 2 and a non-steroidal anti-inflammatory. The racemate is commonly used for the treatment of rheumatoid arthritis and osteoarthritis, and for the alleviation of postoperative pain. It is an enantiomer of a (S)-etodolac.
The molecule <smiles>C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O</smiles> is a deoxyheptose that is L-glycero-D-manno-heptopyranose in which the 7-hydroxy group is substituted by hydrogen. It derives from a D-mannopyranose.
The molecule <smiles>COB(OC)C#C</smiles> is dimethyl ethynylboronate.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as alkynylboronic ester.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=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</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-eicosenoic acid. It is a long-chain fatty acyl-CoA, a Delta(11)-fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-eicosenoyl-CoA(4-).
The molecule <smiles>C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O</smiles> is an abietane diterpenoid lacking the isopropyl substituent with an aromatic C-ring and a hydroxy group at the 12-position. It derives from a hydride of a podocarpane.
The molecule <smiles>CC1=C(SC(=N1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate groups of ADP-5-ethyl-4-methylthiazole-2-carboxylic acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It derives from an ADP(3-). It is a conjugate base of an ADP-5-ethyl-4-methylthiazole-2-carboxylic acid.
The molecule <smiles>C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COC1=CC(=C(C=C1NC(=O)C2=CC(=C(C=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)[O-])Cl)C(=O)[O-])OC)N6CCOCCN(CCOCCOCC6)C7=C(C=C(C(=C7)OC)NC(=O)C8=CC(=C(C=C8)C9=C1C=C(C(=O)C=C1OC1=CC(=C(C=C19)Cl)[O-])Cl)C(=O)[O-])OC</smiles> is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It has a role as a fluorochrome.
The molecule <smiles>[57Fe]</smiles> is the stable isotope of iron with relative atomic mass 56.935399, 2.1 atom percent natural abundance and nuclear spin 1/2.
The molecule <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)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of formic acid. It has a role as an Escherichia coli metabolite. It derives from a formic acid. It is a conjugate acid of a formyl-CoA(4-).
The molecule <smiles>C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6</smiles> is an aromatic amime that is the base component of spirit blue dye (the hydrochloride salt). It has a role as a dye. It is a secondary amino compound, an aromatic amine, an imine and an olefinic compound. It is a conjugate base of a spirit blue(1+).
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@@H](O[C@H]1C)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylfucose consisting of beta-D-glucopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as glycosylfucose.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(1-hydroxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is also related to or classified as S-substituted glutathione(1-) .
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O</smiles> is a polyketide that is 1-ethyl-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalene in which one of the methyl hydrogens from the ethyl group is replaced by a 4-hydroxy-6-ketopyran-2-yl group. It has a role as an anticholesteremic drug, an Aspergillus metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a polyketide, a secondary alcohol, a member of 2-pyranones and a member of hexahydronaphthalenes.
The molecule <smiles>C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)/C</smiles> is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a rifamycin SV.
The molecule <smiles>C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C</smiles> is a hapalindole that is hapalindole U in which the pro-R hydrogen at position 8 has been replaced by a chlorine. It is produced by the cyanobacterium Fischerella ambigua. It is an isocyanide, an organic heterotetracyclic compound, an organochlorine compound and a hapalindole.
The molecule <smiles>NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O</smiles> is 3,3',5'-triiodothyronine. It has the role of human metabolite. It is also related to or classified as iodothyronine.
The molecule <smiles>C=1(C(=C(Cl)C=CC1)C2N(C(CCS2)=O)CC=3OC=CC3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-(2-furylmethyl)-1,3-thiazinan-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)CO)O</smiles> is a steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has a role as a plant metabolite. It is a steroid saponin, a monosaccharide derivative and a beta-D-glucoside. It derives from a sitosterol and a hexacosanoic acid. It derives from a hydride of a stigmastane.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(C=C)(CO)C)C(=O)NCC(=O)O)C(=O)O</smiles> is A glutathione derivative in which the thiol hydrogen of glutathione is replaced by a 1-hydroxy-2-methylbut-3-en-2-yl group. It is a conjugate acid of S-(1-hydroxy-2-methylbut-3-en-2-yl)glutathione(1-). It is also related to or classified as glutathione derivative.
The molecule <smiles>[O-]C(=O)CCc1c[nH]c2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)propanoic acid. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCC(C)(C(=O)C(=O)[O-])O</smiles> is the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a 2-oxo monocarboxylic acid anion, a hydroxy monocarboxylic acid anion and a branched-chain saturated fatty acid anion. It derives from a valerate. It is a conjugate base of a 3-hydroxy-3-methyl-2-oxopentanoic acid.
The molecule <smiles>COc1c(O)cc(O)c2c1oc(-c1ccc(O)c(O)c1)c(O)c2=O</smiles> is A monomethoxyflavone that is the 8-O-methyl derivative of gossypetin. Its functional parent is gossypetin. It is a conjugate acid of 3',4',5,7-pentahydroxy-8-methoxyflavon-3-olate. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as flavonols . It is also related to or classified as pentahydroxyflavone.
The molecule <smiles>CC1(C(=O)NC(=O)N1CO)C</smiles> is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has a role as an antimicrobial agent. It is an imidazolidine-2,4-dione and a hemiaminal.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O)[C@H]2O)CO)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C/C=C/1\\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O</smiles> is an indole alkaloid that is vinorine bearing a hydroxy substituent at position 21. It is an indole alkaloid and a hemiaminal. It derives from a vinorine.
The molecule <smiles>CC[C@H](C)C(=O)CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O</smiles> is the conjugate base of ketomycolic acid type-3 (XIII'). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a mycolate, a branched-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a ketomycolic acid type-3 (XIII').
The molecule <smiles>C#C[C@@H](/C=C/CCCCCCCCC/C=C\\CCCC/C=C\\CCCCCCC/C=C/[C@H](C#C)O)O</smiles> is an enyne that is (4E,13Z,19Z,30E)-tetratriaconta-4,13,19,30-tetraene-1,33-diyne substituted by hydroxy groups at positions 3 and 32 (the 3R,32R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
The molecule <smiles>[C@H]1(C(C[C@]([C@H]([C@@H]1O)O)(O)CO)=O)O</smiles> is A cyclitol that is valiolone in which the the stereochemistry at position 2 has been inverted (from R to S). It has the role of bacterial metabolite. It is also related to or classified as cyclitol . It is also related to or classified as tertiary alcohol . It is also related to or classified as alicyclic ketone.
The molecule <smiles>[H+].C1=CC2=C(C(=C1)Cl)SC=C2CO[C@H](CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+).
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)OP(=O)(O)O</smiles> is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.
The molecule <smiles>[C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)[C@@](C)(C[C@@](C)(C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)F)O</smiles> is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has the role of antibacterial drug. Its functional parent is erythromycin A. It is also related to or classified as organofluorine compound . It is also related to or classified as cyclic ketone, erythromycin derivative, semisynthetic derivative.
The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)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)C(=O)O)O)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C</smiles> is a linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino trisaccharide.
The molecule <smiles>NC(=N)NCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the  conjugate base of 4-guanidinobutanoic acid. It has the role of fungal metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O</smiles> is an alpha-L-arabinopyranoside having a 4-nitrophenyl substituent at the anomeric position It has a role as a chromogenic compound. It is an alpha-L-arabinopyranoside and a C-nitro compound. It derives from a 4-nitrophenol.
The molecule <smiles>CC(C)(C)[NH3+]</smiles> is the cation resulting from the protonation of the nitrogen atom of tert-butylamine. It is a conjugate acid of tert-butylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H](C1=NC=CC2=C1NC3=CC=CC=C23)O</smiles> is a member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a member of beta-carbolines and a secondary alcohol. It derives from a hydride of a beta-carboline.
The molecule <smiles>CCC(C)CCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is tetracosan-1-ol substituted by a methyl group at position 22. It derives from a tetracosan-1-ol.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)[C@@H](O)C[C@@]21OC3=O</smiles> is A C19-gibberellin, initially identified in Phaseolus coccineus. It differs from gibberellin A1 in the presence of an extra beta-OH group at C-3 (gibbane numbering). It has the role of plant metabolite. It is a conjugate acid of gibberellin A8(1-).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <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)C)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@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a spirostanyl glycoside that consists of the trisaccharide alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc attached to position 3 of 26-(beta-D-glucopyranosyloxy)-3beta,22-dihydroxyfurost-5-ene via a glycosidic linkage. Found in several plant species including yams, asparagus and funugreek. It has a role as a metabolite. It is a steroid saponin, a trisaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=C[NH+]=C(N1)S)C(=O)[O-]</smiles> is an alpha-amino-acid cation obtained by protonation of the imidazole ring of ergothioneine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ergothioneine.
The molecule <smiles>C1[C@](C=C)(C)O1</smiles> is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is also related to or classified as epoxide . It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-methoxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-methoxyestrone 3-O-(beta-D-glucuronide).
The molecule <smiles>C(CC(=O)[O-])CN</smiles> is an gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a gamma-aminobutyric acid.
The molecule <smiles>OC(=O)C1=NCCSC1</smiles> is 3,4-dehydrothiomorpholine-3-carboxylic acid. It is a conjugate acid of 3,4-dehydrothiomorpholine-3-carboxylate. It is also related to or classified as thiomorpholinemonocarboxylic acid, 1,4-thiazine.
The molecule <smiles>CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-2(2-).