anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has a role as a cholinergic antagonist and an antispasmodic drug. It is a citrate salt and an organoammonium salt. It contains an alverine(1+).
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCC[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O)O is an icosanoid anion that is the conjugate base of 5(S),15(R)-DiHETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a dihydroxyicosatetraenoate. It is a conjugate base of a 5(S),15(R)-DiHETE.
The molecule C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C C1(C(NC(C1=O)=O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C is published in DOI:10.1039/d0sc01172j. It is also related to or classified as phenols  . It is also related to or classified as pyrrolidin-2-ones  .
The molecule CC(=O)C(=O)C is an alpha-diketone that is butane substituted by oxo groups at positions 2 and 3. It is a metabolite produced during the malolactic fermentation. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite.
The molecule CC(C)[C@@H](C(=O)NCC(=O)O)N is a dipeptide formed from L-valine and glycine residues. It has a role as a metabolite. It derives from a L-valine and a glycine. It is a tautomer of a Val-Gly zwitterion.
The molecule O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O O=C1O[C@H](OC)C2=C[C@H]3OC([C@@]4([C@H]3[C@@](C2=C1)(CC[C@H]4O)C)C)=O is Oidiolactone J. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4 CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4 is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCC(=O)CC(=O)C1=CC=CC=C1N is an aromatic ketone that is 1-(2-aminophenyl)decane carrying two oxo substituents at positions 1 and 3. It is a beta-diketone, an aromatic ketone and a substituted aniline.
The molecule [C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5O)OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O [C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@H]4[C@H]([C@H]1O)OP(=O)([O-])OC[C@H]5O[C@@H](N6C7=C(C(N)=NC=N7)N=C6)[C@@H]([C@@H]5O)OP([O-])(=O)OC[C@H]8O[C@@H](N9C%10=C(C(N)=NC=N%10)N=C9)[C@@H]([C@@H]8OP(OC4)(=O)[O-])O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic A(2'-5')pA(3'-5')pA(3'-5')p; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule CCOC(=O)C1(CC[NH+](CC1)C)C2=CC=CC=C2 is an ammonium ion derivative that is the conjugate acid of pethidine, obtained from the protonation of the piperidine moiety. It is the major microspecies at pH 7.3. It is a conjugate acid of a pethidine.
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N.[Na+].[Na+] is an organic sodium salt that is the disodium salt of GMP. It has a role as a flavouring agent. It contains a guanosine 5'-monophosphate(2-).
The molecule CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC CN1CC[C@@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC is LSM-41766. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H]([C@@H]([C@@H](C(=O)O)O)O)O)O is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid.
The molecule CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4 CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)CC4CC4 is [(8S,9S,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCC/C=C\\C(=O)N1CCCC1 is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the amino group of pyrrolidine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a pyrrolidine.
The molecule C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@H]3C#N)CO is (2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCCCCC(=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 is a 3-oxoacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxoicosanoyl-CoA: major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoicosanoyl-CoA.
The molecule CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 3' and 5' respectively. It has a role as a metabolite. It is a member of phenols, a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)O is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid, an epoxide, a benzoate ester and a tertiary alpha-hydroxy ketone.
The molecule CC1(C)C(CC2=CC=C(O)C=C2)NC(O)=C1O CC1(C)C(CC2=CC=C(O)C=C2)NC(O)=C1O is A member of the class of pyrrolines that is  2-pyrroline in which the hydrogens at positions 2,3,4,4, and 5 are replaced by hydroxy, hydroxy, methyl, methyl, and (4-hydroxyphenyl)methyl groups, respectively. It results from the reduction of premycofactocin by oxidoreductases. It has the role of bacterial metabolite . Its functional parent is premycofactocin . It is also related to or classified as pyrroline  . It is also related to or classified as phenols  . It is also related to or classified as organic hydroxy compound .
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and beta-D-glucose as the glycosyl component. It has a role as a human metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl beta-D-glucosyl phosphate(1-).
The molecule O=C1C=C[C@@]2(C(=O)O[C@H]3[C@@H]2[C@]1([C@]4(O)C(=C3)COC(C4)=O)C)C O=C1C=C[C@@]2(C(=O)O[C@H]3[C@@H]2[C@]1([C@]4(O)C(=C3)COC(C4)=O)C)C is Asperolide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO is LSM-41776. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4F is (6R,7R,8S)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)CCC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)CCC([C@@H]6C[C@]5(C4=O)SC)=O)C[C@H]3C(C2)=O is Epicoccin M. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]([C@@H](/C=C/C=C/C=C/C=C/C=C/C=C/CC(C(C)C(=O)C[C@@H](C[C@@H](/C=C/C[C@@H](C[C@H](C[C@@H](/C=C/C[C@H](C[C@@H](/C=C/C[C@H](C[C@H](CCCN)O)O)O)O)O)O)O)O)O)O)O)[C@H](C(C)/C=C/CC/C=C/C=C/C=C(\\C)/C(=O)O)O is a polyene antibiotic isolated from Streptomyces mediocidicus ATCC23936 and has been shown to exhibit a broad spectrum of antifungal activity. It has a role as a metabolite and an antifungal agent. It is an amino acid, a polyene antibiotic and a primary amino compound.
The molecule CC(=O)[C@@H](O)[C@H](O)CO CC(=O)[C@@H](O)[C@H](O)CO is 1-deoxy-D-xylulose. It has the role of Escherichia coli metabolite . Its functional parent is D-xylulose . It is also related to or classified as deoxypentose  .
The molecule C1=C(C(=C(C(=C1Cl)O)Cl)Cl)O is a member of the class of chlorohydroquinones that is hydroquinone in which three of the four hydrogens attached to the benzene ring have been replaced by chlorines. It is a conjugate acid of a 2,3,6-trichloro-4-hydroxyphenolate.
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4 CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4 is LSM-41779. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3 CCN(C[C@@H]1[C@H]([C@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)NC3CCCC3 is 1-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-3-cyclopentyl-1-ethylurea. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule COC1=C(C=CC(=C1)S(=O)(=O)[O-])O is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-methoxybenzene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-methoxybenzene-1-sulfonic acid.
The molecule OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O is A D-tagatofuranose 6-phosphate with a beta-configuration at the anomeric position. It is also related to or classified as D-tagatofuranose 6-phosphate  .
The molecule C1=CC=C(C(=C1)C(=O)O)N2C=NC(=C2N)C#N is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group. It is an aminoimidazole, a member of benzoic acids, a nitrile and a primary amino compound.
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C is 5beta-pregnane-3beta,20alpha-diol. Its functional parent is 3beta-hydroxy-5beta-pregnan-20-one . It is also related to or classified as corticosteroid hormone .
The molecule CC#CCCCCCCC#CC is an alkadiyne that isdodecane which has been which has been formally dehydrogenated to introduce triple bonds at the 2-3 and 10-11 positions.
The molecule CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO is a germacrane sesquiterpenoid laactone obtained by formal condensation of the carboxy group of isobutyric acid with the secondary hydroxy group of trihydroxygermaeranolide. It has a role as a protein synthesis inhibitor, an antineoplastic agent and a plant metabolite. It is a sesquiterpene lactone, an olefinic compound, a primary alcohol, a diol and a germacrane sesquiterpenoid.
The molecule C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5 C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5 is 1-[(2S,3R)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [N+](=O)([O-])[O-].[K+] is the inorganic nitrate salt of potassium. It has a role as a fertilizer. It is a potassium salt and an inorganic nitrate salt.
The molecule [32Si] is the radioactive isotope of silicon with relative atomic mass 31.974148. The longest-lived silicon radionuclide with half-life of 172 years.
The molecule C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O is A dTDP-sugar having 4-dehydro-beta-L-rhamnose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It is a conjugate acid of dTDP-4-dehydro-beta-L-rhamnose(2-) . It is also related to or classified as dTDP-sugar  .
The molecule O.O.O.O.O.O.O.O[As](=O)([O-])[O-].[Na+].[Na+] is a hydrate that is the heptahydrate form of disodium hydrogen arsenate. It has a role as a poison. It contains a disodium hydrogenarsenate.
The molecule C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br is an indolyl carbohydrate that is the alpha-D-glucuronide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrate, an alpha-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.
The molecule C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C is LSM-41754. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C C[C@H]1C(=O)N(CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C is LSM-41785. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)([C@@H](C)O)O)[NH3+])O is an anthracyline cation that is the conjugate acid of (13R)-13-dihydrocarminomycin, obtained by protonation of the amino group. Major microspecies at pH 7.3 It is a conjugate acid of a (13R)-13-dihydrocarminomycin.
The molecule C[C@H]1[C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]1O)OC)OC)OC)OC)OCO3)OC(=O)C)C is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a secondary alcohol, an acetate ester, a lignan, an organic heterotetracyclic compound and an oxacycle.
The molecule [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)CC[C@@H]1C)[C@H](C)\C=C\[C@H](C)C(C)C [H][C@@]1(CC[C@]2([H])[C@]1(C)CCC\C2=C/C=C1\C[C@@H](O)CC[C@@H]1C)[C@H](C)\C=C\[C@H](C)C(C)C is A hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent. It has the role of bone density conservation agent . It is also related to or classified as vitamin D , seco-ergostane , hydroxy seco-steroid .
The molecule C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O is 1,3-benzodioxol-5-yl-[(8R,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC(=CC=C1CC[NH2+]CC2=CC(=C(C=C2)O)O)O is an organic cation obtained by protonation of the secondary amino group of norbelladine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a norbelladine.
The molecule C1(C(NC(=C1O)O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C C1(C(NC(=C1O)O)CC=2C=CC(=CC2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C is published in DOI:10.1039/d0sc01172j. Its functional parent is (beta-D-glucosyl)-O-mycofactocinone . It is also related to or classified as organic molecular entity .
The molecule C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[O-] is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of luteolin 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a luteolin 7-O-beta-D-glucoside.
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4 CC=CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4 is LSM-41791. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC([CH2-])C(=O)[CH2-].CC([CH2-])C(=O)[CH2-].[NH4+].[NH4+].O.O.[Ti+2] is a bisammonium salt of a titanium coordination entity in which the titanium central atom is coordinated to two 2-methyl-3-oxobutane-1,4-diyl bidentate ligands and two hydroxy groups. It is a titanium coordination entity and an ammonium salt.
The molecule [C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@@H](C(=O)[O-])O)O is a dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid dianion. It is a conjugate base of a galactarate(1-).
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)CO)O)O is a glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.
The molecule [H]C(\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\C=C/CC [H]C(\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\C=C/CC is A long-chain trienoic fatty acid consisting of octadecanoic acid having the three double bonds at positions 9, 11 and 15 as well as an epoxy ring linking positions 12 and 13. Its functional parent is 9,11,15-octadecatrienoic acid . It is a conjugate acid of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as epoxy fatty acid , trienoic fatty acid .
The molecule C[C@]1([C@H](C[C@@H]2[C@@]([C@H]1O)([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O is a heptol that is 6-methylhexahydro-1-benzopyran carrying seven hydroxy substituents located at positions 2, 3, 4, 4a, 5, 6 and 7. It is a heptol, an organic heterobicyclic compound and a lactol.
The molecule CC(C)(C)N1N=C(CC2=CC3=C(C=CC=C3)C=C2)C2=C1N=CN=C2N CC(C)(C)N1N=C(CC2=CC3=C(C=CC=C3)C=C2)C2=C1N=CN=C2N is protein kinase inhibitor of SNF1 analog sensitive allele. It is also related to or classified as naphthalenes , pyrazolopyrimidine .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC5=C(C=C4)OCO5 is N-[(3R,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ClC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 is A chlorophenylethylene that is chloroethene in which the methylene hydrogens are replaced by 4-chlorophenyl groups. It has the role of environmental contaminant . It is also related to or classified as chlorophenylethylene , monochlorobenzenes .
The molecule C[C@@H](C(=O)O)OP(=O)(O)O is the (S)-enantiomer of 2-phospholactic acid. It is a carboxyalkyl phosphate and a 2-phospholactic acid. It is a conjugate acid of a 2-phospho-L-lactate and a 2-phosphonato-L-lactate(3-).
The molecule CC1(C)OB(OC1(C)C)C1=CC=C(\C=C\C2=CC3=CC(Cl)=CC(Cl)=C3OC2C2=CC=CC=C2)C=C1 CC1(C)OB(OC1(C)C)C1=CC=C(\C=C\C2=CC3=CC(Cl)=CC(Cl)=C3OC2C2=CC=CC=C2)C=C1 is A member of the class of chromenes that is 2H-chromene substituted at positions 2,3,6 and 8 by phenyl, 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl, chloro and chloro groups, respectively. It is a potent retinoic acid receptor alpha agonist (Kd = 14nM) designed for the treatment of kidney disease. It has the role of retinoic acid receptor alpha/beta agonist .   It is also related to or classified as organochlorine compound  . It is also related to or classified as benzenes , chromenes , boronate ester , olefinic compound .
The molecule CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC CN1CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=CC=C3C(=O)N(CCCC1=O)C)C#N)OC is LSM-41796. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H]([C@@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C is a steroid glucuronide anion that is the conjugate base of hyocholic acid 24-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 hyocholic acid 24-O-(beta-D-glucuronide).
The molecule CCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3 CCC(=O)NC[C@H]1[C@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3 is N-[[(2R,3R,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O is a siderophore composed from L-2,3-diaminopropionic acid, citric acid, 1,2-diaminoethane and alpha-ketoglutaric acid units. It has a role as a siderophore and a bacterial metabolite. It is a tertiary alcohol, a tricarboxylic acid amide, an oxo carboxylic acid and a tricarboxylic acid. It derives from a citric acid. It is a conjugate acid of a staphyloferrin B(2-).
The molecule 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[C@H](CO)C(=O)O)COP(=O)(O)OCCCCCN)O)CO)O)O is a disaccharide derivative consisting of an N-acetyl-alpha-D-glucosaminyl residue linked (1->3) to an alpha-D-glucoside residue, the anomeric carbon of which is linked to O-2 of D-glyceric acid and the O-6 of which is connecteded via a phospho linkage to a 5-aminopentyl group.
The molecule CCCCCCCC/C=C\\CCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,15Z)-3-hydroxytetracosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z)-3-hydroxytetracosenoyl-CoA(4-).