anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](C)O[C@H]4O1)[C@@H]3O[C@@H]1O[C@@H](C)[C@H](OC(=O)C(\C)=C\C)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]2OC(=O)[C@@H](C)CC is A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has the role of metabolite . Its functional parent is jalapinolic acid . Its functional parent is tiglic acid . It is also related to or classified as pentasaccharide derivative , macrocyclic lactone , resin glycoside .
The molecule CCCCCCCCCC(C(C)(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)[C@H](CCCCN(C=O)O)NC(=O)C2=C(OC(=N2)C3=CC=CC=C3O)C is a cyclic hydroxamic acid derivative and antibiotic isolated from Nocardia sp. strain ND20. It exerts an inhibitory effect on lipid peroxidation and also has a potent protecting effect on neuronal cells. It has a role as an antimicrobial agent, a radical scavenger and a bacterial metabolite. It is a member of phenols, a carboxylic ester, a member of 1,3-oxazoles and a cyclic hydroxamic 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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OC)NC(=O)C)O)O)O is a methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a trisaccharide derivative.
The molecule CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antineoplastic agent and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a N-alkylpiperazine, a N-arylpiperazine and a member of cyclopropanes.
The molecule [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)C=C(C)C)C(=O)O2 [H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)C=C(C)C)C(=O)O2 is A  quassinoid isolated from Simaba guianensis and has been shown to exhibit antimalarial activity. It has the role of metabolite . It has the role of antimalarial . Its functional parent is 3-methylbut-2-enoic acid . It is also related to or classified as delta-lactone  . It is also related to or classified as secondary alpha-hydroxy ketone  .    It is also related to or classified as enone  . It is also related to or classified as enoate ester  . It is also related to or classified as triol , cyclic ether , organic heteropentacyclic compound , quassinoid .
The molecule Br/C(/C=C\Br)=C/CCCCCCC#CC#CCCCC(=O)O Br/C(/C=C\Br)=C/CCCCCCC#CC#CCCCC(=O)O is 16,18-dibromo-(15E,17Z)-octadeca-15,17-diene-5,7-diynoic acid methyl ester. It is also related to or classified as long-chain fatty acid  .
The molecule [H][C@]1(O[C@](O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@](O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO is n-Acetylneuraminol with beta-configuration at the anomeric centre. It is also related to or classified as N-acetylneuraminol  .
The molecule CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=C(C=C3)OC CCOC(=O)C1=NN(C(=O)C2=C(SC=C21)N)C3=CC=C(C=C3)OC is 5-amino-3-(4-methoxyphenyl)-4-oxo-1-thieno[3,4-d]pyridazinecarboxylic acid ethyl ester. It is also related to or classified as substituted aniline , methoxybenzenes .
The molecule C([C@@H](C(=O)[O-])N=CN)C(=O)[O-] is a dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. It is an alpha-amino-acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formimidoyl-L-aspartic acid.
The molecule CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)[C@@H](C)CC)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)[C@H](C)O is A  resin glycoside that is the tetrasaccharide derivative of  jalapinolic acid. It has been isolated from Calystegia soldanella. It has the role of metabolite . Its functional parent is jalapinolic acid . It is also related to or classified as tetrasaccharide derivative , macrocyclic lactone , resin glycoside .
The molecule C1=CC=C2C(=C1)C(=CN2)CCCC(=O)[O-] is an indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-butyric acid, arising from the deprotonation of the carboxy group. It is a conjugate base of an indole-3-butyric acid.
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)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)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched heptasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
The molecule S([N-]C=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2 S([N-]C=1N=CC(=CN1)OCCOC)(=O)(=O)C2=CC=CC=C2 is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of glymidine. It is the major microspecies at pH 7.3. It is also related to or classified as organic nitrogen anion .
The molecule [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O)C=C)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O is A triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has the role of antineoplastic agent . It has the role of plant metabolite .  It is also related to or classified as enoate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .
The molecule O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)CO[C@@H]3O[C@H]([C@H](O)[C@H]3O)[C@H](O)CO O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@@H]2O[C@@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)CO[C@@H]3O[C@H]([C@H](O)[C@H]3O)[C@H](O)CO is A galactotriose consisting of three beta-D-galactofuranose residues joined in sequence by (1->6) and (1->5) glycosidic bonds. It is also related to or classified as galactotriose .
The molecule CCC(C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C CCC(C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C is A  3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from  Croton gratissimus. It has the role of metabolite . It is also related to or classified as 3-oxo-Delta(4) steroid  .
The molecule COC(=O)C1=C(N(C(=S)S1)C2=CC=CC=C2)N COC(=O)C1=C(N(C(=S)S1)C2=CC=CC=C2)N is 4-amino-3-phenyl-2-sulfanylidene-5-thiazolecarboxylic acid methyl ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .
The molecule C1=C(NC=N1)CCSC(=N)N.Br.Br is a hydrobromide salt obtained by reaction of imetit with two equivalents of hydrobromic acid. An extremely potent, high affinity agonist at H3 and H4 receptors (Ki values are 0.3 and 2.7 nM respectively). Induces shape change in eosinophils with an EC50 of 25 nM. Centrally active following systemic administration. It has a role as a H4-receptor agonist and a H3-receptor agonist. It contains an imetit(2+).
The molecule C1=CC=C2C(=C1)C=[NH+]N2.C1=CC=C2C(=C1)C=NN2.C1=CC=C2C(=C1)C=NN2.Cl[Ru](Cl)(Cl)Cl is a ruthenium coordination entity that is the indazolium salt of tetrachloro[bis(1H-indazole-kappaN(2))]ruthenate. It has a role as an antineoplastic agent.
The molecule O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@H](O[C@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@H](O[C@H](O)[C@@H]2O)CO)[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO is A glucotetrose in which four alpha-D-glucopyranose residues are joined in sequence by (1->4), (1->4) and (1->3) glycosidic linkages. It is also related to or classified as glucotetraose .
The molecule [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O is A triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has the role of antineoplastic agent . It has the role of plant metabolite .  It is also related to or classified as enoate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .
The molecule OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O OP(O)(=O)O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O is A myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. Its functional parent is myo-inositol . It is a conjugate acid of 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-) . It is also related to or classified as myo-inositol pentakisphosphate , diphosphoinositol polyphosphate .
The molecule [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@@H]1C[C@]3([H])C[C@H](C[C@@]1([H])N3C)OC(=O)\C=C(/C)C(O)=O)c1ccccc1)C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)N2C [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@@H]1C[C@]3([H])C[C@H](C[C@@]1([H])N3C)OC(=O)\C=C(/C)C(O)=O)c1ccccc1)C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)N2C is Grahamine E, (rel)-1. It has the role of metabolite . Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br is an indolyl carbohydrate that is the alpha-D-mannoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-mannoside. It derives from an indoxyl.
The molecule C1=C2C=C(C(=O)OC2=C(C(=C1F)O)F)C(=O)O is a hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a monocarboxylic acid.
The molecule CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5 is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has a role as a prodrug. It derives from a cefotiam.
The molecule [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O is A triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has the role of antineoplastic agent . It has the role of plant metabolite .  It is also related to or classified as enoate ester  . It is also related to or classified as pentacyclic triterpenoid , triterpenoid saponin .
The molecule [K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O [K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O is SNIR4 dye. It has the role of fluorochrome . It is also related to or classified as cyanine dye , organic potassium salt .
The molecule CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C is 5-bromo-3-[[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester. It is also related to or classified as amino acid amide .
The molecule C[C@H]([C@@H](C(=O)[O-])NC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O is an organophosphate oxoanion obtained by deprotonation of the phosohate and carboxy groups of L-threonylcarbamoyladenylate. It is an organophosphate oxoanion and an alpha-amino-acid anion.
The molecule [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(=O)O[C@@H]1C[C@]3([H])C[C@@H](O)C[C@@]1([H])N3C)c1ccccc1)N2C [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(=O)O[C@@H]1C[C@]3([H])C[C@@H](O)C[C@@]1([H])N3C)c1ccccc1)N2C is Grahamine D, (rel)-. It has the role of metabolite . Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule CC(C)(CO)O is a glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has a role as a mouse metabolite, a rat metabolite, a human urinary metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a primary alcohol, a glycol and a tertiary alcohol. It derives from a hydride of an isobutane.
The molecule CCC(CO)C(=O)O is a branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism. It has a role as a human metabolite. It is a short-chain fatty acid, a branched-chain saturated fatty acid and a hydroxy fatty acid. It is a conjugate acid of a 2-ethylhydracrylate.
The molecule O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO is an amino trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-lactose . It is also related to or classified as acetamides , amino trisaccharide .
The molecule C[C@@H]1[C@@H](C[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[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)C)CO)O)O)O is a tetrasaccharide consisting of alpha-D-abequose, alpha-D-mannose, alpha-L-rhamnose and alpha-D-galactose residues linked sequentially (1->3), (1->4) and (1->3); epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
The molecule CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as polyphenol , trihydroxyflavanone , aromatic ketone .
The molecule [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(O)=O)c1ccccc1)N2C [H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(O)=O)c1ccccc1)N2C is Grahamine C, (rel)-. It has the role of metabolite . Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule CC1CN(CC(O1)C)C(=O)COC(=O)C2(CCCC2)C3=CC=C(C=C3)F CC1CN(CC(O1)C)C(=O)COC(=O)C2(CCCC2)C3=CC=C(C=C3)F is 1-(4-fluorophenyl)-1-cyclopentanecarboxylic acid [2-(2,6-dimethyl-4-morpholinyl)-2-oxoethyl] ester. It is also related to or classified as organofluorine compound  .
The molecule C1[C@H]([C@H]([C@H](C(O1)O)O)O)O is a D-ribose and the D-enantiomer of ribopyranose. It is a ribopyranose and a D-ribose. It is an enantiomer of a L-ribopyranose.
The molecule CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a 17alpha-hydroxy steroid, a withanolide and an epoxy steroid.
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=O)NC7=O)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C9N=C(NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)CO)O)O is an RNA fragment comprised of five guanosine, eight adenosine, seven uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-G-C-G-A-U-U-U-U-A-A-A-G-A-C-C-U-A-G-A-G-U-A-C.
The molecule CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and  trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2R,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as polyphenol , trihydroxyflavanone , aromatic ketone .
The molecule CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCOP(=O)(O)OP(=O)(O)O is a 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate It is a 1,3-thiazolium cation and a thiamine phosphate.