anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O is A dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as acetate ester  . It is also related to or classified as monosaccharide derivative .
The molecule C1=CC=CC=C1CC=NO C1=CC=CC=C1CC=NO is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. Its functional parent is phenylacetaldehyde . It is also related to or classified as aldoxime  .
The molecule C/C=C\\1/C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of an akuammicine.
The molecule O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides , amino disaccharide .
The molecule CC(C)=CCc1cc2C(=O)C[C@H](Oc2c(CC=C(C)C)c1O)c1ccc2OC(C)(C)C=Cc2c1 CC(C)=CCc1cc2C(=O)C[C@H](Oc2c(CC=C(C)C)c1O)c1ccc2OC(C)(C)C=Cc2c1 is A monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite . It has the role of melanin synthesis inhibitor . It is also related to or classified as monohydroxyflavanone .
The molecule CCOC(N)=O CCOC(N)=O is A carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has the role of mutagen . It has the role of fungal metabolite . It is also related to or classified as carbamate ester .
The molecule CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)O)O is a dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9R and 10S. It has a role as a Brassica napus metabolite. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is an enantiomer of a (9S,10R)-dihydroxyoctadecanoic acid.
The molecule C/C(=C(\\C)/C(=O)[O-])/C(=O)[O-] is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.
The molecule COc1ccc2C(=O)c3c(O)c(C)c(O)cc3C(=O)c2c1 COc1ccc2C(=O)c3c(O)c(C)c(O)cc3C(=O)c2c1 is A member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has the role of metabolite . It has the role of plant metabolite .  It is also related to or classified as dihydroxyanthraquinone  . It is also related to or classified as aromatic ether .
The molecule O=C1[C@]2([C@](O[C@H](C1)O)(C=CC=3[C@@H]2[C@@H](OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C[C@@H](C3)C)C)C O=C1[C@]2([C@](O[C@H](C1)O)(C=CC=3[C@@H]2[C@@H](OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C[C@@H](C3)C)C)C is Calbistrin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)\\C)/C=C/C(C(C)(C)O)OC.[Na+] is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate C(1-).
The molecule COc1ccc(CC=C)cc1OC COc1ccc(CC=C)cc1OC is O-methyleugenol. Its functional parent is eugenol . It is also related to or classified as phenylpropanoid .
The molecule COC1=C2N=C3C=CC=C(O)C3=NC2=CC=C1 COC1=C2N=C3C=CC=C(O)C3=NC2=CC=C1 is A member of the class of phenazines that is phenazine substituted by a hydroxy group at position 1 and a methoxy groups at position 6. It is a bacterial metabolite found in Streptomyces thioluteus and exhibits weak antibacterial activity. It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as organic hydroxy compound , aromatic ether , phenazines .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)COC is N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1 COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1 is A trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of antimalarial . Its functional parent is (2S)-flavanone . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as monomethoxyflavanone , trihydroxyflavanone .
The molecule CSCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a human metabolite. It derives from a L-glutamic acid and a L-methionine. It is a conjugate acid of a gamma-Glu-Met(1-).
The molecule CCN(CC)CCNC(=O)C1=CC=C(C=C1)NO is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines.
The molecule CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . Its functional parent is rubiarbonol A . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as pentacyclic triterpenoid , triol , triterpenoid saponin , disaccharide derivative .
The molecule CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC is [(8S,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 4 and 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Chaetomium globosum and other fungal species. It has a role as a fungal metabolite and a Chaetomium metabolite. It is an aromatic ether and a trihydroxyanthraquinone.
The molecule CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. Its functional parent is benzoyl-CoA . Its functional parent is 2,3-dihydroxy-2,3-dihydrobenzoic acid . It is a conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-) . It is also related to or classified as aroyl-CoA .
The molecule Cc1cc(O)cc(O)c1C([O-])=O Cc1cc(O)cc(O)c1C([O-])=O is A dihydroxybenzoate that is the  conjugate base of o-orsellinic acid. It is also related to or classified as dihydroxybenzoate  .
The molecule CC(C)=CCC(Cc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O)C(C)=C CC(C)=CCC(Cc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O)C(C)=C is A tetrahydroxyflavone that is kaempferol substituted by a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits antioxidant activity. It has the role of metabolite . It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor . It has the role of radical scavenger . Its functional parent is kaempferol . It is also related to or classified as flavonols  . It is also related to or classified as tetrahydroxyflavone  .
The molecule CC1(C)C=CC2=C(C=C(C(/C=C/C(C3=CC=CC=C3)=O)=C2OC)OC4C(C(C(C(C(=O)O)O4)O)O)O)O1 CC1(C)C=CC2=C(C=C(C(/C=C/C(C3=CC=CC=C3)=O)=C2OC)OC4C(C(C(C(C(=O)O)O4)O)O)O)O1 is 3,4,5-trihydroxy-6-{[5-methoxy-2,2-dimethyl-6-(3-oxo-3-phenylprop-1-en-1-yl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O is a polyprenyl glycosyl phosphate consisting of alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
The molecule C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F is [(8R,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C/C(=C\\C(=O)N(CCC[C@@H](C(=O)O)N)O)/CCO is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is a homoallylic alcohol, a L-ornithine derivative, a non-proteinogenic alpha-amino acid and a hydroxamic acid.
The molecule CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I is A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycoloyl(methyl)amino group at the 5-position. It has the role of xenobiotic . It has the role of radioopaque medium . It has the role of environmental contaminant . It is also related to or classified as organoiodine compound  . It is also related to or classified as benzenedicarboxamide  .
The molecule OC1=CC=CC2=NC3=C(C=CC=C3O)N=C12 OC1=CC=CC2=NC3=C(C=CC=C3O)N=C12 is A member of the class of phenazines that is phenazine substituted by hydroxy groups at positions 1 and 6. It has the role of biological pigment . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as diol  . It is also related to or classified as phenazines .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)OS(=O)(=O)[O-])O)O)O is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc.
The molecule CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@]1(CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=O CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@]1(CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=O is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diol  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4 is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COc1ccc2N(O)C(=O)C(O)Oc2c1 COc1ccc2N(O)C(=O)C(O)Oc2c1 is A lactol that is DIBOA in which the hydrogen at position 7 is replaced by a methoxy group. It has been isolated from the maize plants. It has the role of allelochemical . It has the role of plant metabolite . Its functional parent is DIBOA .   It is also related to or classified as lactol  . It is also related to or classified as cyclic hydroxamic acid , aromatic ether , benzoxazine .
The molecule [H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1)c23 [H][C@@]12Cc3cc(O)c(OC)cc3-c3c(OC)c(O)cc(CCN1)c23 is an aporphine alkaloid that is noraporphine substituted by hydroxy groups at positions 2 and 9 and methoxy groups at positions 1 and 10. Isolated from Litsea glutinosa and Lindera chunii, exhibits inhibitory activity against HIV-1 integrase. It has the role of metabolite . It has the role of HIV-1 integrase inhibitor . Its functional parent is aporphine .  It is also related to or classified as phenols  . It is also related to or classified as aporphine alkaloid , aromatic ether .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O is a branched amino trisaccharide consisting of D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It is a galactosamine oligosaccharide and an amino trisaccharide.
The molecule C1=CC(=CC=C1C[C@@H](C(=O)NCCCNCCCCN)NC(=O)C2C(O2)C(=O)O)O is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-{3-[(4-aminobutyl)amino]propyl}-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52A acts as an inhibitor of cysteine proteinases, particularly cathepsin B (EC 3.4.22.1), cathepsin L (EC 3.4.22.15), and papain (EC 3.4.22.2); IC50 values are 320 nM, 13 nM, and 44 nM, respectively. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cathepsin L (EC 3.4.22.15) inhibitor, an EC 3.4.22.2 (papain) inhibitor, a cathepsin B inhibitor and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.
The molecule [115Sn] is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2.
The molecule OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](OCCC[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O is A beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has the role of phytotoxin . Its functional parent is beta-D-glucose . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as C-nitro compound .
The molecule Oc1ccc(Cl)cc1Cl Oc1ccc(Cl)cc1Cl is A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4. It is also related to or classified as dichlorophenol .
The molecule CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC is a member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has a role as an antifungal drug. It is a member of thioureas, a carbamate ester, a benzimidazole precursor fungicide and a carbamate fungicide. It derives from a 1,2-phenylenediamine.
The molecule O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CO O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)CO is an L-talopyranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-talopyranose  .
The molecule CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium.
The molecule [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCCS(O)(=O)=O is A bile acid taurine conjugate of  cholic acid that usually occurs as the sodium salt of bile in mammals. It has the role of human metabolite . Its functional parent is cholic acid . It is a conjugate acid of taurocholate . It is also related to or classified as bile acid taurine conjugate , amino sulfonic acid .
The molecule [H][C@]12CC[C@@](C)(c3ccc(C)cc3O)[C@@]1(C)C2 [H][C@]12CC[C@@](C)(c3ccc(C)cc3O)[C@@]1(C)C2 is A sesquiterpenoid that is laurinterol in which the bromo group has been replaced by a hydrogen. Isolated from Laurencia intermedia and Aplysia kurodai, it exhibits antimicrobial activity. It has the role of metabolite . It has the role of antimicrobial agent . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . Its functional parent is laurinterol .  It is also related to or classified as phenols  . It is also related to or classified as sesquiterpenoid .
The molecule CC(C(C(C(=O)O)O)O)O is a hydroxy monocarboxylic acid that is pentanoic acid carrying three carboxy substituents at positions 2, 3 and 4. It is a hydroxy monocarboxylic acid and a triol. It derives from a valeric acid.
The molecule C1=CC(=CN=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat.
The molecule CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(COC(C)=O)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C[C@]4(C)C3=CC[C@]21C)OC(C)=O is A triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as diol  .  It is also related to or classified as acetate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin , disaccharide derivative .
The molecule C(=O)[O-].[NH4+] is the ammonium salt of formic acid. It has a role as a buffer. It derives from a formic acid.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O is a trisaccharide consisting of two beta-D-glucopyranosyl groups and a beta-D-galactopyranosyl groupjoined in sequence by (1->3) and (1->4) glycosidic bonds.
The molecule [H][C@]12CC[C@@](C)(c3cc(Br)c(C)cc3O)[C@@]1(C)C2 [H][C@]12CC[C@@](C)(c3cc(Br)c(C)cc3O)[C@@]1(C)C2 is A sesquiterpenoid isolated from Laurencia intermedia and Aplysia kurodai and has been found to exhibit antibacterial activity,. It has the role of metabolite . It has the role of antibacterial agent . It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor . It has the role of apoptosis inducer .  It is also related to or classified as phenols  . It is also related to or classified as organobromine compound  . It is also related to or classified as sesquiterpenoid .
The molecule CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.
The molecule CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC is a diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and methoxy substituents. It derives from a hydride of an aconitane.
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OC)OC is a monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)C[C@@H](C=C)O [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)C[C@@H](C=C)O is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has the role of plant metabolite . It is a conjugate acid of epi-progoitrin(1-) . It is also related to or classified as xi-progoitrin  .
The molecule O=C(N)C=1NN=C(C1O)[C@H]2O[C@H](CO)[C@H]([C@H]2O)O O=C(N)C=1NN=C(C1O)[C@H]2O[C@H](CO)[C@H]([C@H]2O)O is Pyrazomycin B. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as pyrazoles .
The molecule CCC(CC(=O)C(=O)[O-])O is a medium-chain fatty acid anion comprising hexanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid anion, a straight-chain saturated fatty acid anion, a medium-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 4-hydroxy-2-oxohexanoic acid.