anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O is a proanthocyanidin consisting of three (-)-epicatechin units joined by two successive (4beta->8)-linkages. It has a role as a metabolite, an anti-inflammatory agent, an antioxidant, a lipoxygenase inhibitor, an EC 1.17.3.2 (xanthine oxidase) inhibitor and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a hydroxyflavan, a proanthocyanidin and a polyphenol. It derives from a (-)-epicatechin.
The molecule OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21 OC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc21 is A carboxynaphthofluorescein compound having a carboxy substituent at the 6-position. It has the role of fluorochrome . Its functional parent is fluorescein (acid form) . It is also related to or classified as carboxynaphthofluorescein .
The molecule CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\2)[C@H]1COC(=O)O1 CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1[C@H](OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)C=C2C#C[C@@]3(O[C@@H]3C#C/C=C1\2)[C@H]1COC(=O)O1 is A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has the role of antineoplastic agent . It is also related to or classified as D-galactosaminide  . It is also related to or classified as dioxolane , cyclopentacyclononaoxirene , naphthoate ester , monosaccharide derivative .
The molecule OC=1C=C(C=NC1)C(O)=O OC=1C=C(C=NC1)C(O)=O is 5-Hydroxynicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule C[C@H]1OC(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)[C@H]1N C[C@H]1OC(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)[C@H]1N is the 4-amino-4,6-dideoxy analogue of dTDP-D-galactose. Its functional parent is dTDP-galactose . It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-D-galactose(1-) . It is also related to or classified as dTDP-sugar  .
The molecule [Pb] [Pb] is lead(0). It has the role of neurotoxin . It is also related to or classified as elemental lead .
The molecule C[C@H](CCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of ascr#23. It is also related to or classified as organic molecular entity .
The molecule C1=CC(=CC=C1N=NC2=C(C=CC(=C2)C[C@@H](C(=O)O)N)O)[As](=O)(O)O is an L-tyrosine derivative having a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a L-tyrosine derivative, a monoazo compound and a non-proteinogenic L-alpha-amino acid. It derives from an arsanilic acid.
The molecule [H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O [H]C(=CC([H])=CC([H])=C1Cc2cc(ccc2N1CC)S(O)(=O)=O)C=C([H])C1=[N+](CCCCCC(O)=O)c2ccc(cc2C1)S([O-])(=O)=O is A C7-cyanine dye having differentially-substituted 2-indolyl units at each end. It has the role of fluorochrome . Its functional parent is C7-indocyanine . It is also related to or classified as cyanine dye .
The molecule O1C(C(O)C(O)C(O)C1OCC=2OC3=C(C(=O)C2)C(OC)=C4C(OC=C4)=C3)CO O1C(C(O)C(O)C(O)C1OCC=2OC3=C(C(=O)C2)C(OC)=C4C(OC=C4)=C3)CO is Vernomycin B. It is also related to or classified as organic heterotricyclic compound , oxacycle .
The molecule O1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=S)O)O)COP([O-])([O-])=O O1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C2N=CNC3=S)O)O)COP([O-])([O-])=O is 6-mercaptopurine riboside 5'-phosphate(2-). Its functional parent is IMP(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  . It is also related to or classified as ribonucleoside monophosphate oxoanion .
The molecule C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1 OC1=CC(\C=C\C2=CC=C(O)C(O)=C2)=CC(O)=C1 is A stilbenol that is trans-stilbene in which one of the phenyl groups is substituted by hydroxy groups at positions 3 and 4, while the other phenyl group is substituted by hydroxy groups at positions 3 and 5. It has the role of geroprotector . It has the role of hypoglycemic agent . It has the role of antineoplastic agent . It has the role of protein kinase inhibitor . It has the role of tyrosine kinase inhibitor . It has the role of apoptosis inducer . It has the role of plant metabolite .  It is also related to or classified as catechols  .  It is also related to or classified as stilbenol  . It is also related to or classified as polyphenol , resorcinols .
The molecule C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#22-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O is a disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. It is a beta-D-glucoside and a glycosylarabinose. It derives from an alpha-L-arabinopyranose.
The molecule C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C[NH2+]CCCC[C@H]([NH3+])C([O-])=O is an alpha-amino-acid cation that is the conjugate base of N(6)-methyl-L-lysine, arising from protonation of the two amino groups and deprotonation of the carboxylic acid; major species at pH 7.3. It is a conjugate acid of N(6)-methyl-L-lysine . It is also related to or classified as alpha-amino-acid cation .
The molecule C[C@H]1OC(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)[C@@H]1N C[C@H]1OC(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)[C@@H]1N is the 4-amino-4,6-dideoxy analogue of dTDP-D-glucose. Its functional parent is dTDP-D-glucose . It is a conjugate acid of dTDP-4-amino-4,6-dideoxy-D-glucose(1-) . It is also related to or classified as dTDP-sugar  .
The molecule O1C2(OC(=O)C(OC2=O)(O)C)C3(C4C(CCCC4)C=C(C3CC1CC)C)C O1C2(OC(=O)C(OC2=O)(O)C)C3(C4C(CCCC4)C=C(C3CC1CC)C)C is 3'-ethyl-6-hydroxy-5',6,10'b-trimethylspiro[1,4-dioxane-3,1'-4,4a,6a,7,8,9,10,10a-octahydro-3H-benzo[h]isochromene]-2,5-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]4OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O is A branched amino pentasaccharide consisting of a linear tetrasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactosamine of which is also linked (1->2) an alpha-L-fucosyl residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .
The molecule CC(=O)OC1=CC=CC=C1C2=NN(C(C2)C3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4 CC(=O)OC1=CC=CC=C1C2=NN(C(C2)C3=CC=CC=C3)C(=O)C=CC4=CC=CC=C4 is acetic acid [2-[2-(1-oxo-3-phenylprop-2-enyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl] ester. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule [O-][N+]=1C(=CC=CC1)C(O)=O [O-][N+]=1C(=CC=CC1)C(O)=O is Picolinic acid N-oxide. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule COCCNC(=O)C(C1=CC=CS1)N(C2=CC3=C(C=C2)OCO3)C(=O)CN4C5=CC=CC=C5N=N4 COCCNC(=O)C(C1=CC=CS1)N(C2=CC3=C(C=C2)OCO3)C(=O)CN4C5=CC=CC=C5N=N4 is 2-[1,3-benzodioxol-5-yl-[2-(1-benzotriazolyl)-1-oxoethyl]amino]-N-(2-methoxyethyl)-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#22. Its functional parent is ascr#22 . It is a conjugate acid of ascr#22-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C1=CC=C(C(=C1)C(=O)O)NCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O is a deoxyribulose phosphate that is D-ribulose 5-phosphate in which the hydroxy group at position 1 is replaced by a 2-carboxyphenylamino group. It has a role as an Escherichia coli metabolite. It derives from a D-ribulose and an anthranilic acid. It is a conjugate acid of a 1-(2-carboxylatophenylamino)-1-deoxy-D-ribulose 5-phosphate(3-).
The molecule C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O is 11-Ketoandrosterone. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule [Al+3].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-] [Al+3].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-] is an inorganic nitrate salt having Al(3+) as the counterion. It has the role of NMR chemical shift reference compound . It is also related to or classified as aluminium coordination entity , inorganic nitrate salt .
The molecule O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2=O is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .
The molecule C[C@@H]1COCCN1C1=CC(=C2C=NN(C3=NNC=C3)C2=N1)[C@@]1(O)C[C@@H]2CC[C@H](C1)O2 C[C@@H]1COCCN1C1=CC(=C2C=NN(C3=NNC=C3)C2=N1)[C@@]1(O)C[C@@H]2CC[C@H](C1)O2 is A pyrazolopyridine that is 1H-pyrazolo[3,4-b]pyridine substituted by 1H-pyrazol-3-yl, (3-endo)-3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl, and (3R)-3-methylmorpholin-4-yl groups at positions 1, 4 and 6, respectively. It is a highly potent and selective inhibitor of ATR kinase (IC50 = 1 nM). It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as imidazoles , morpholines , pyrazolopyridine , oxabicycloalkane .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O is A member of the class of  catechols that is benzene-1,2-diol substituted by a (all-trans)-hexaprenyl group at position 3. It is also related to or classified as catechols  .
The molecule C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCCCC(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (12R)-12-hydroxytridecanoic acid . It is a conjugate acid of ascr#22(1-) . It is also related to or classified as monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .
The molecule [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O is a D-glucopyranuronate that has beta configuration at the anomeric centre. It is a conjugate base of a beta-D-glucuronic acid.
The molecule [Ca++].OP(O)([O-])=O.OP(O)([O-])=O [Ca++].OP(O)([O-])=O.OP(O)([O-])=O is calcium bis(dihydrogenphosphate). It has the role of fertilizer . It is also related to or classified as calcium phosphate .
The molecule O1C(C2(O)C(OC)(CC1CC(OC)=O)C(=O)C3=C(C2=O)C(O)=CC=C3)C O1C(C2(O)C(OC)(CC1CC(OC)=O)C(=O)C3=C(C2=O)C(O)=CC=C3)C is Methyl 2-(9,10a-dihydroxy-4a-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule Clc1cccc(NN=C(C#N)C#N)c1 Clc1cccc(NN=C(C#N)C#N)c1 is A member of the class of monochlorobenzenes that is benzene substituted by 2-(1,3-dinitrilopropan-2-ylidene)hydrazinyl and chloro groups at positions 1 and 3, respectively. It is a mitochondrial depolarizing agent that induces reactive oxygen species mediated cell death. It has the role of geroprotector . It has the role of ionophore . It has the role of antibacterial agent . Its functional parent is hydrazonomalononitrile . It is also related to or classified as nitrile  . It is also related to or classified as hydrazone  . It is also related to or classified as monochlorobenzenes .
The molecule CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C is A 14-membererd macrolide containing seven stereocentres carrying one ethyl, one hydroxy and five methyl substituents. It is the aglycone of the antibiotic narbonomycin and an intermediate in the biosynthesis of pikromycin. It has the role of metabolite . It is also related to or classified as macrolide  . It is also related to or classified as enone  .
The molecule OP(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)O)O)O)O)O OP(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)O)O)O)O)O is A ketoaldonic acid phosphate consisting of (2xi)-3-deoxy-beta-D-threo-hept-6-ulopyranosonic acid carrying a single phospho substituent at position 7. It is a conjugate acid of (2xi)-3-deoxy-7-O-phosphonato-beta-D-threo-hept-6-ulopyranosonate . It is also related to or classified as ketoaldonic acid phosphate .
The molecule O[As](O)(O)=O O[As](O)(O)=O is an arsenic oxoacid comprising one oxo group and three hydroxy groups attached to a central arsenic atom. It has the role of Escherichia coli metabolite . It is a conjugate acid of arsenate ion . It is a conjugate acid of arsenate(1-) . It is also related to or classified as arsenic oxoacid .
The molecule C[C@H](CCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of ascr#22. It is also related to or classified as organic molecular entity .
The molecule C([C@H](CS(=O)(=O)[O-])O)O is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is a conjugate base of a (2R)-3-sulfopropanediol.
The molecule CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(O)=O CCCCCC1=CC2=C(C=CC(C)(CCC=C(C)C)O2)C(O)=C1C(O)=O is A chromenol that is 2H-chromene substituted by methyl, 2-methylpent-2-en-5-yl, hydroxy, carboxy and pentyl groups at positions 2,2,5,6 and 7, respectively. It has the role of antibacterial agent . It has the role of plant metabolite . It is a conjugate acid of cannabichromenate . It is also related to or classified as hydroxy monocarboxylic acid , chromenol , phytocannabinoid , olefinic compound .
The molecule [H]C(=Cc1ccccc1)C(O)=O [H]C(=Cc1ccccc1)C(O)=O is A monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has the role of plant metabolite . It is a conjugate acid of cinnamate . It is also related to or classified as cinnamic acids , styrenes .
The molecule [O-]P(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)[O-])O)O)O)[O-] [O-]P(=O)(OC[C@]1([C@H]([C@@H](CC(O1)C(=O)[O-])O)O)O)[O-] is A carbohydrate acid derivative anion arising from deprotonation of the carboxy and phosphate OH groups of (2xi)-3-deoxy-7-O-phospho-beta-D-threo-hept-6-ulopyranosonic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule S(=O)(=O)(O)NP(=O)(N1C(=O)[C@H](N)CCC1)N S(=O)(=O)(O)NP(=O)(N1C(=O)[C@H](N)CCC1)N is 3-epi-Sulphostin. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of ascr#21-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O is a coumarin-derived antibiotic obtained from Streptomyces niveus. It has a role as an antibacterial agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antimicrobial agent, an Escherichia coli metabolite and a hepatoprotective agent. It is a hexoside, a monocarboxylic acid amide, a monosaccharide derivative, a hydroxycoumarin, an ether, a carbamate ester and a member of phenols. It is a conjugate acid of a novobiocin(1-).
The molecule [O-]C(=O)c1ccccc1C=O [O-]C(=O)c1ccccc1C=O is A benzoate anion arising from deprotonation of the carboxy group of 2-formylbenzoic acid; major species at pH 7.3. It has the role of mouse metabolite . It has the role of bacterial xenobiotic metabolite . It is also related to or classified as benzoates , aldehydic acid anion .
The molecule C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O is A hydroxy monocarboxylic acid anion that is the conjugate base of soppiline A, arising from the deprotonation of the carboxy group. Major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#21. Its functional parent is ascr#21 . It is a conjugate acid of ascr#21-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule Cl[Mn]Cl is an inorganic chloride in which manganese(II) is coordinated to two chloride ions. In its anhydrous state manganese(II) chloride is a polymeric solid, which adopts a layered cadmium chloride-like structure. It has a role as a nutraceutical. It is a manganese coordination entity and an inorganic chloride.
The molecule C1=2N3C(C=C4N=C(C=C5N(C6=C(C7=NC(=C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6=C5C)=O)C(=O)OC)[Mg]3)C(=C4C(=O)[H])CC)=C(C2C)C=C C1=2N3C(C=C4N=C(C=C5N(C6=C(C7=NC(=C1)[C@H]([C@@H]7CCC(O)=O)C)[C@H](C(C6=C5C)=O)C(=O)OC)[Mg]3)C(=C4C(=O)[H])CC)=C(C2C)C=C is chlorophyllide b. It is a conjugate acid of chlorophyllide b(1-) . It is also related to or classified as chlorophyllide .
The molecule Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C Cc1cc2NC3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is also related to or classified as dihydroriboflavins .
The molecule C(SNO)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O C(SNO)[C@@H](C(NCC([O-])=O)=O)NC(=O)CC[C@H]([NH3+])C([O-])=O is an hydroxysulfenamide glutathione peptide anion; major microspecies at pH 7.3. It is also related to or classified as glutathione derivative .
The molecule CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC is A triacylglycerol 52:7 in which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl respectively. It has the role of human xenobiotic metabolite . It is also related to or classified as triacylglycerol 52:7  .
The molecule C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,12R)-12-hydroxytridec-2-enoic acid . It is a conjugate acid of ascr#21(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .
The molecule CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C is a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent, a muscle relaxant and a drug allergen. It is an androstane, a quaternary ammonium ion and an acetate ester. It derives from a hydride of a 5alpha-androstane.
The molecule O=[V](Cl)(Cl)Cl O=[V](Cl)(Cl)Cl is vanadium oxytrichloride. It has the role of NMR chemical shift reference compound . It has the role of catalyst . It has the role of oxidising agent . It is also related to or classified as vanadium coordination entity .