anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C is a steroid glucuronide anion that is the conjugate base of hyodeoxycholic acid 6-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a dicarboxylic acid dianion. It is a conjugate base of a hyodeoxycholic acid 6-O-(beta-D-glucuronide).
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[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)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD1b(d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(2-). It is a conjugate base of a beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
The molecule CC1=C(C(=O)C(CC1)C(C)C)O is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol.
The molecule OC(=O)CCC1CCCC1 OC(=O)CCC1CCCC1 is A monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is substituted by a cyclopentyl group. It is also related to or classified as monocarboxylic acid .
The molecule CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])OO is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.
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](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C\\C9=CC=C(C=C9)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a cinnamate ester and a hydroxy monocarboxylic acid. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
The molecule C[C@H](CCNC1=NC=NC2=C1NC=N2)CO is a 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has a role as a cytokinin and a plant metabolite.
The molecule C1[C@@H]([C@H]([C@@H](O1)[C@@H](C(=O)[O-])O)O)O is a carbohydrate acid anion that is the conjugate base of 3,6-anhydro-L-galactonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a marine metabolite. It derives from a L-galactonate.
The molecule S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(O)C=C2)C S([C@@]1(NC(=O)[C@H](SC)NC1=O)CC2=CC=C(O)C=C2)C is Fusaperazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C([O-])=O)[C@H](O)[C@H](O)CO is an N-glycoloylneuraminate that is conjugate base of N-glycoloyl-alpha-neuraminic acid arising from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as N-glycoloylneuraminate  .
The molecule [C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O [C@@]1([C@@H](C)O)(O)C(O[C@H]2C(C(=CCN(CC2)C)COC([C@]([C@@H](C1)C)(C)O)=O)=O)=O is A pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has the role of Jacobaea metabolite .    It is also related to or classified as enone  . It is also related to or classified as triol , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , organic heterobicyclic compound .
The molecule C(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)(=O)O C(CCCCCCC/C=C\C=C\[C@H](CCCCC)O)(=O)O is an HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (E and Z geometry, respectively) and the hydroxy group is at position 13 (with S-configuration). It has the role of antineoplastic agent . It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is a conjugate acid of 13(S)-HODE(1-) . It is also related to or classified as HODE .
The molecule C[C@H](CC\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](CC\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 resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#7. Its functional parent is ascr#7 . It is a conjugate acid of ascr#7-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O is 14alpha,17beta-Dihydroxyandrost-4-en-3-one. It has the role of androgen . It is also related to or classified as 3-hydroxy steroid .
The molecule CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O is A linolenate that is the conjugate base of gamma-linolenic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite . It is also related to or classified as linolenate .
The molecule N1(C2=C(C(NC=N2)=O)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3Cl)O N1(C2=C(C(NC=N2)=O)N=C1)[C@@H]3O[C@H](COP([O-])([O-])=O)[C@H]([C@H]3Cl)O is major microspecies at pH 7.3. Its functional parent is 2'-deoxyinosine 5'-phosphate(2-) . It is also related to or classified as organic molecular entity .
The molecule C[C@H](CC\C=C\C(O)=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CC\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,6R)-6-hydroxyhept-2-enoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is weakly dauer inducing and a weak male-attractant. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E,6R)-6-hydroxyhept-2-enoic acid . It is a conjugate acid of ascr#7(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , (omega-1)-hydroxy fatty acid ascaroside .
The molecule COC(=O)CCC1=CC=C(O)C=C1 COC(=O)CCC1=CC=C(O)C=C1 is A methyl ester resulting from the formal condensation of the carboxy group of phloretic acid with methanol. It is a nitrification inhibitor and a plant growth regulator. It has the role of nitrification inhibitor . It has the role of plant growth regulator . Its functional parent is phloretic acid . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  .
The molecule [I+] [I+] is iodine(1+). It is also related to or classified as monoatomic monocation  . It is also related to or classified as monoatomic iodine .
The molecule O1C2C34C(C(C5=C2C(=O)C6(OC6C5=O)C(O)C=C(C)C)C1C)C(OC=C3C(=O)C7(OC7C4=O)C(O)C=C(C)C)C O1C2C34C(C(C5=C2C(=O)C6(OC6C5=O)C(O)C=C(C)C)C1C)C(OC=C3C(=O)C7(OC7C4=O)C(O)C=C(C)C)C is 6,18-Bis(1-hydroxy-3-methylbut-2-enyl)-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-diene-3,7,15,19-tetrone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@H](CC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CC/C=C/C([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of ascr#7. It is also related to or classified as organic molecular entity .
The molecule S([O-])(=O)(=O)C=1C(=C(C=CC1)C)C S([O-])(=O)(=O)C=1C(=C(C=CC1)C)C is Xylenesulfonate. It is also related to or classified as organosulfur compound , sulfonic acid derivative .
The molecule [O-]Cl=O [O-]Cl=O is chlorite. It is also related to or classified as chlorine oxoanion , monovalent inorganic anion .
The molecule N[C]=O N[C]=O is carbamoyl. Its functional parent is formamide . It is also related to or classified as organic radical .
The molecule OC12C(C3C(OC=4OC(CC(=O)C4C3)C)(CC1)C)(C(=O)CCC2(C)C)C OC12C(C3C(OC=4OC(CC(=O)C4C3)C)(CC1)C)(C(=O)CCC2(C)C)C is 7-Hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O1[C@](CC(=O)C2=C1C(O)=C(OC)C=C2O)(C=3C(O)=CC=CC3)[H] O1[C@](CC(=O)C2=C1C(O)=C(OC)C=C2O)(C=3C(O)=CC=CC3)[H] is (2R)-5,8-Dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is conjugate base of ascr#5-CoA. It is also related to or classified as organic molecular entity .
The molecule O[C@@H](C(O)=O)c1ccccc1 O[C@@H](C(O)=O)c1ccccc1 is the (R)-enantiomer of mandelic acid. It has the role of human xenobiotic metabolite . It is a conjugate acid of (R)-mandelate . It is also related to or classified as mandelic acid  .
The molecule O(C1OC=C(C2(O)C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO O(C1OC=C(C2(O)C1C(=CC2)CO)C(OC)=O)C3OC(C(O)C(O)C3O)CO is Methyl 4a-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .
The molecule C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is coA ester of ascr#5. It is also related to or classified as organic molecular entity .
The molecule [43Ca] [43Ca] is A minor stable isotope of calcium with relative atomic mass 42.95877 and 0.135 atom percent natural abundance. It is also related to or classified as calcium atom  .
The molecule [C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@]([C@@H](C2)C)(C)O)=O)=O)=O [C@@]12([C@H](C)O1)C(O[C@H]3C(C(=CCN(CC3)C)COC([C@]([C@@H](C2)C)(C)O)=O)=O)=O is A pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has the role of Jacobaea metabolite .  It is also related to or classified as tertiary alcohol  .   It is also related to or classified as enone  . It is also related to or classified as spiro-epoxide , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , organic heterobicyclic compound .
The molecule O(C1C2(C(C3(C(C(C(OC(=O)C)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C O(C1C2(C(C3(C(C(C(OC(=O)C)CC3)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C is [5-Acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@@H]1O[C@@H](OCCC(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 3-hydroxypropanoic acid with ascarylopyranose (the alpha anomer). A major component of the dauer pheromone of the nematode Caenorhabditis elegans, it synergises with ascr#2 and ascr#3 as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause. It has the role of pheromone . It has the role of Caenorhabditis elegans metabolite . Its functional parent is 3-hydroxypropionic acid . It is a conjugate acid of ascr#5(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC([O-])=O)=O C1([C@@H](NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CCC([O-])=O)=O is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion  . It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as dipeptide zwitterion  . It is also related to or classified as alpha-amino-acid cation .
The molecule C[C@@H]1O[C@@H](OCCC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of ascr#5. It is also related to or classified as organic molecular entity .
The molecule C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)COC(=O)C)=C/C C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)COC(=O)C)=C/C is A pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is erucifoline . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as epoxide  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .
The molecule [Na+].[Na+].OCCN(CC([O-])=O)CC([O-])=O [Na+].[Na+].OCCN(CC([O-])=O)CC([O-])=O is Glycine, N-(carboxymethyl)-N-(2-hydroxyethyl)-, disodium salt. It is also related to or classified as alpha-amino acid  .
The molecule C[C@H](CCCC\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](CCCC\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-) arising from deprotonation of the phosphate and diphosphate OH groups of ascr#3-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[H])[NH3+] C1(=CNC2=C1C=CC=C2)C[C@@H](C(=O)[H])[NH3+] is major species at pH 7.3. It is also related to or classified as primary ammonium ion  .
The molecule [O-]C(=O)C1=CC(=CC=C1)[N+]([O-])=O [O-]C(=O)C1=CC(=CC=C1)[N+]([O-])=O is A nitrobenzoate that is conjugate base of 3-nitrobenzoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as nitrobenzoate .
The molecule [H][C@@]12C[C@]3([H])\C(=C/C[C@@]4([H])[C@H](CC[C@]4(C)C[C@]3([H])[C@@]1(O)CO)C(C)C)C(=O)O2 [H][C@@]12C[C@]3([H])\C(=C/C[C@@]4([H])[C@H](CC[C@]4(C)C[C@]3([H])[C@@]1(O)CO)C(C)C)C(=O)O2 is A tetracyclic diterpenoid with formula C20H30O4. It is a nitrification inhibitor isolated from root exudates of Brachiaria humidicola. It has the role of nitrification inhibitor . It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as delta-lactone  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tetracyclic diterpenoid .
The molecule C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)COC(=O)C)=C/C C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)COC(=O)C)=C/C is A pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group. It has the role of Jacobaea metabolite . Its functional parent is erucifoline . It is also related to or classified as epoxide  .   It is also related to or classified as acetate ester  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , olefinic compound .
The molecule OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N8C(=O)C(CC8=O)C)=CC=CC7)CC OC12C3N(CC4(C(C3(C5C6C1(O)CC(OC)C(C5)C6OC)C(OC)CC4)C2OC)COC(=O)C=7C(N8C(=O)C(CC8=O)C)=CC=CC7)CC is Methyllycaconitine Perchlorate, Delphinium sp. Its functional parent is aconitane . It is also related to or classified as diterpene alkaloid .
The molecule OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C OC1C2(C3C(C4C(C(CC4)C(C5OC(=O)C(=C(C5)C)C)C)(CC3)C)CC=C2CC(OC6OC(C(O)C(O)C6O)COC7OC(C(O)C(O)C7O)CO)C1)C is 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one. It is also related to or classified as glycoside  . It is also related to or classified as withanolide .
The molecule C[C@H](CCCC\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](CCCC\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 resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of ascr#3. Its functional parent is ascr#3 . It is a conjugate acid of ascr#3-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule [98Mo] [98Mo] is A stable isotope of molybdenum with relative atomic mass 97.90541, 24.29 atom percent natural abundance and nuclear spin 0. It is also related to or classified as molybdenum atom  .
The molecule S1C(C2=CC(=CN=C2)C(O)=O)=CC=C1 S1C(C2=CC(=CN=C2)C(O)=O)=CC=C1 is 5-(2-Thienyl)nicotinic acid. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)CO)=C/C C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CC[N+]4(CC[C@@H](OC1=O)[C@@]34[H])[O-])C)CO)=C/C is A pyrrolizine alkaloid that is erucifoline in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has the role of Jacobaea metabolite . Its functional parent is erucifoline . It is also related to or classified as tertiary amine oxide  . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , macrocyclic lactone , olefinic compound .
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O is 12alpha-hydroxyprogesterone. Its functional parent is progesterone . It is also related to or classified as 12alpha-hydroxy steroid .
The molecule C[C@H](CCCCCCCCCCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCCCCCCCCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is conjugate base of ascr#38-CoA. It is also related to or classified as organic molecular entity .
The molecule C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1 C[C@H]1CN(C(=O)CC#N)[C@]11CCN(C1)C1=C2C=CNC2=NC=N1 is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine substituted by a (3S,4R)-1-(cyanoacetyl)-3-methyl-1,6-diazaspiro[3.4]octan-6-yl group at position 4. It is a pan-Janus kinase (JAK) inhibitor and is approved for treatment of atopic dermatitis (AD) in Japan. It has the role of anti-inflammatory drug . It has the role of antipsoriatic . It has the role of antiseborrheic . It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as azaspiro compound , pyrrolopyrimidine , N-acylazetidine , tertiary amino compound .
The molecule C1OCC=2[C@@]3([C@H](OC/C(/C[C@H]([C@@H]1C)C)=C(/[H])\C)CCN3CC2)[H] C1OCC=2[C@@]3([C@H](OC/C(/C[C@H]([C@@H]1C)C)=C(/[H])\C)CCN3CC2)[H] is senecionan. It is also related to or classified as alkaloid fundamental parent , pyrrolizine alkaloid .
The molecule C[C@H](CCCCCCCCCCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCCCCCCCCCCCCCCCCC(=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)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is coA ester of ascr#38. It is also related to or classified as organic molecular entity .
The molecule OC1=CC=CC2=CC=CC(O)=C12 OC1=CC=CC2=CC=CC(O)=C12 is A member of the class of naphthalenediols that is naphthalene in which the hydrogens at positions 1 and 8 are replaced by hydroxy groups. It has the role of fungal metabolite . It is also related to or classified as naphthalenediol  .
The molecule [Ca+2].C(=O)([O-])[O-] [Ca+2].C(=O)([O-])[O-] is A calcium salt with formula CCaO3. It has the role of fertilizer . It has the role of antacid . It has the role of food colouring . It has the role of food firming agent . It is also related to or classified as inorganic calcium salt , calcium salt , carbonate salt , one-carbon compound .
The molecule [85Rb] [85Rb] is A stable isotope of rubidium with relative atomic mass 84.91179, 72.17 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as rubidium atom  .
The molecule C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)CO)=C/C C/1(\C[C@]2(O[C@]2(C(=O)OCC3=CCN4CC[C@@H](OC1=O)[C@@]34[H])C)CO)=C/C is A pyrrolizine alkaloid that is produced by several Jacobaea species and displays toxicity towards insect herbivores. It has the role of Jacobaea metabolite . It has the role of insecticide . Its functional parent is senecionan . It is also related to or classified as primary alcohol  . It is also related to or classified as epoxide  . It is also related to or classified as organic heteropentacyclic compound , pyrrolizine alkaloid , tertiary amino compound , macrocyclic lactone , olefinic compound .
The molecule O1[C@@]2([C@@]3([C@@]([C@@]4([C@]5([C@]([C@@H](NC5=O)CC(C)C)([C@@H](C(=C4)C)C)[H])C(=O)C3)[H])([C@]1([C@H](O)CC2)[H])[H])[H])C O1[C@@]2([C@@]3([C@@]([C@@]4([C@]5([C@]([C@@H](NC5=O)CC(C)C)([C@@H](C(=C4)C)C)[H])C(=O)C3)[H])([C@]1([C@H](O)CC2)[H])[H])[H])C is (1S,2R,3R,6S,7R,8S,11S,14S,15S,18R)-18-hydroxy-5,6,15-trimethyl-8-(2-methylpropyl)-19-oxa-9-azapentacyclo[13.3.1.02,14.03,11.07,11]nonadec-4-ene-10,12-dione. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule C(CCNCCCN)CN.Cl.Cl.Cl C(CCNCCCN)CN.Cl.Cl.Cl is spermidine trihydrochloride. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . Its functional parent is spermidine . It is also related to or classified as organic molecular entity .