anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(=O)CCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CC(=O)CCC/C=C\CCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (Z)-3-oxotetradec-7-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-)  . It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. Its functional parent is oscr#10 . It is a conjugate acid of oscr#10-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3beta,7alpha,12alpha stereoisomer). It has a role as a human metabolite. It is a trihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid, a 3beta-hydroxy steroid, a bile acid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate.
The molecule O=C1N(C(=CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C O=C1N(C(=CC2=C1C(=O)C3=C(C(OC)=C(OC)C=4C3=CC=5C(=O)C=6C=C(O)C=C(C6C(C5C4OC)=O)O)C2=O)C)C(C(=O)O)CC7N=C(N)N(C7)C is Enduracyclinone A. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5 O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5 is 6''-p-Coumaroylprunin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule FC1=C(NC(=O)CC2=CC(=CC=C2)C(F)(F)F)C=C(OC2=C(C#N)C3=C(C=C2)N=C(NC(=O)C2CC2)S3)C=C1 FC1=C(NC(=O)CC2=CC(=CC=C2)C(F)(F)F)C=C(OC2=C(C#N)C3=C(C=C2)N=C(NC(=O)C2CC2)S3)C=C1 is A member of the class of benzothiazoles that is 1,3-benzothiazole substituted by (cyclopropanecarbonyl)amino, 4-fluoro-3-{2-[3-(trifluoromethyl)phenyl]acetamido}phenoxy, and cyano groups at positions 2, 6 and 7, respectively. It is a potent pan-RAF inhibitor with IC50 of 1.4, 2.4 and 8.3 nM for CRAF, BRAF(V600E), BRAF(WT), respectively. It has the role of necroptosis inhibitor . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of B-Raf inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  .   It is also related to or classified as cyclopropylcarboxamide  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as aromatic ether , benzothiazoles , (trifluoromethyl)benzenes .
The molecule O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO)[C@@H]5OC[C@@](O)([C@H]5O)CO is Graveobioside A. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1(=O)C(=O)NC(=O)N1 is an imidazolidinone that is imidazolidine which is substituted by oxo groups at positions 2, 4 and 5. It has a role as a human metabolite. It is an imidazolidinone and a hydracid. It derives from a hydride of an imidazolidine.
The molecule CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)N7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O is A precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5A; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .
The molecule C1(=C(C=C(C=C1OC)CC[NH3+])O)O C1(=C(C=C(C=C1OC)CC[NH3+])O)O is major microspecies at pH 7.3. It is also related to or classified as primary ammonium ion  .
The molecule [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H] [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O)[H])[H] is A steroid glucosiduronic acid that is epitestosterone in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. Its functional parent is epitestosterone . It is a conjugate acid of epitestosterone 17-O-(beta-D-glucuronide)(1-) .   It is also related to or classified as 3-oxo steroid  . It is also related to or classified as enone  . It is also related to or classified as beta-D-glucosiduronic acid , steroid glucosiduronic acid .
The molecule C(CC(=O)[O-])C=O is the conjugate base of 4-oxobutanoic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 4-oxo monocarboxylic acid anion and an aldehydic acid anion. It is a conjugate base of a succinic semialdehyde.
The molecule C1CNC(=O)NC1=O is a pyrimidine obtained by formal addition of hydrogen across the 5,6-position of uracil. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC([O-])=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC([O-])=O is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule CC(C)OCC(=O)C is a methyl ketone that is acetone substituted by an isopropoxy group at position 1. It has a role as a metabolite. It is a methyl ketone and an ether.
The molecule CCCCCCCCCCCCCCCCCCCCCC(CC(=O)O)O is a 3-hydroxy fatty acid that is the 3-hydroxy derivative of tetracosanoic (lignoceric) acid. It derives from a tetracosanoic acid.
The molecule [H][C@]1(CCCN1C(N)=N)C1=NC(=NO1)C1=CC(=C(OCC2=CC=C(C=C2)C(F)(F)F)C=C1)C(F)(F)F [H][C@]1(CCCN1C(N)=N)C1=NC(=NO1)C1=CC(=C(OCC2=CC=C(C=C2)C(F)(F)F)C=C1)C(F)(F)F is A 1,2,4-oxadiazole that is substituted by 3-(trifluoromethyl)-4-{[4-(trifluoromethyl)benzyl]oxy}phenyl and (2S)-1-carbamimidoylpyrrolidin-2-yl groups at positions 3 and 5, respectively. It is a potent inhibitor of sphingosine kinase 2 (SphK2) with Ki of 89 nM. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor . It is also related to or classified as guanidines , aromatic ether , pyrrolidines , 1,2,4-oxadiazole , (trifluoromethyl)benzenes .
The molecule O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO is an amino disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 4 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-galactopyranoside. Its functional parent is beta-D-galactose . Its functional parent is N-acetyl-beta-D-glucosamine . It is also related to or classified as acetamides , amino disaccharide .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3 is 1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=C(C=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3)OC is an alkaloid that is the di-O-cinnamoyl derivative of 3,4-di-O-methylnorepinephrine. Isolated from Zanthoxylum syncarpum, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is an enamide, a cinnamate ester, an alkaloid and a secondary carboxamide. It derives from a trans-cinnamic acid and a (S)-noradrenaline.
The molecule [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O is dicarboxylate anion of 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid. It is also related to or classified as dicarboxylic acid dianion  .
The molecule C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O is an androstanoid that is the C-17 epimer of testosterone. It has the role of androgen antagonist . It has the role of human metabolite .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 17alpha-hydroxy steroid , androstanoid .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1[C@H]4O[C@H](OC)C=5C4=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C5C)=O)OC(=O)C)C)C)CC(C)C O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1[C@H]4O[C@H](OC)C=5C4=C(OC(=O)C)C(OC(=O)C)=C(OC(=O)C)C5C)=O)OC(=O)C)C)C)CC(C)C is Spicarin A. It has the role of fungal metabolite . It is also related to or classified as cytochalasin .
The molecule C(=C/C=C\C/C=C\CCCCC)\C(C/C=C\CCCC(=O)[O-])OO C(=C/C=C\C/C=C\CCCCC)\C(C/C=C\CCCC(=O)[O-])OO is 8-HPETE(1-). Its functional parent is arachidonate . It is also related to or classified as HPETE anion .
The molecule CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+] is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. It contains a menadione sulfonate. It derives from a menadione.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)[O-] [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)[O-] is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO is a hydroxamic acid anion resulting from the removal of a proton from each of the three hydroxamic acid groups of desferricoprogen B. It has a role as a siderophore. It is a conjugate base of a desferricoprogen B.
The molecule C/C/1=C\\CC[C@@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)O is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by hydroxy groups at positions 1 and 4. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and a tertiary alcohol.
The molecule CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)F is (6R,7R,8S)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)CO)O)O is a disaccharide that is D-mannopyranose in which the hydroxy group at position 4 has been converted into the corresponding 2-acetamido-2-dexoxy-beta-D-glucopyranosyl derivative. It is an amino disaccharide and a member of acetamides. It derives from a D-mannopyranose and a N-acetyl-beta-D-glucosamine.
The molecule [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H] [C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H] is A steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is epitestosterone .   It is also related to or classified as beta-D-glucosiduronate  . It is also related to or classified as steroid glucosiduronic acid anion , androstane conjugate .
The molecule CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4 is a morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has a role as a mu-opioid receptor agonist, an opioid analgesic and an antitussive. It is an organic heteropentacyclic compound and a morphinane-like compound. It derives from a hydride of a morphinan.
The molecule O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[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]([C@@H](O)[C@@H](O)CO)[C@@H](O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A tetrasaccharide consisting of three beta-D-galactopyranosyl residues and an L-mannitol group joined in sequence by (1->6), (1->4) and (1->3) glycosidic linkages. It is also related to or classified as tetrasaccharide  . It is also related to or classified as oligosaccharide  .
The molecule C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)[C@H](O)C[C@H]1O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of bkos#9-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule C1=CC(=CC=C1N)S(=O)(=O)NC2=NN=C(C=C2)Cl is a sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine. It has a role as an antibacterial drug, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a sulfonamide, a member of pyridazines and an organochlorine compound.
The molecule S(C1=C2C(N3C(=O)C=CC=4C3=C2C=CN4)=CC=C1)C S(C1=C2C(N3C(=O)C=CC=4C3=C2C=CN4)=CC=C1)C is 11-(Methylthiono)canthin-6-one. It is also related to or classified as alkaloid  . It is also related to or classified as organic heterotetracyclic compound .
The molecule OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O is L-xylonic acid. It is a conjugate acid of L-xylonate . It is also related to or classified as xylonic acid .
The molecule CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(O)=O CC(=O)N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C(O)=O is (1R)-N-Acetyl-L-cysteinyl-(2R)-hydroxy-1,2-dihydronaphthalene. It is also related to or classified as secondary carboxamide  . It is also related to or classified as acetamides , N-acyl-amino acid .
The molecule CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid. It is a conjugate acid of a Delta(9)-tetrahydrocannabinolate.
The molecule CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C/3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C is A dicarboxylic acid dianion obtained by deprotonation of the two carboxy groups of bilirubin; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .
The molecule CCCCCCCCCCCCC(=O)NCC(=O)O is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a tridecanoic acid.
The molecule O=C1C=C(CCC(=O)OCCC2=CC=C(O)C=C2)CC1 O=C1C=C(CCC(=O)OCCC2=CC=C(O)C=C2)CC1 is Hypocrenone B. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(O)(=O)=O)[C@@H](CO)OC1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is UDP-N-acetyl-D-galactosamine 4-sulfate. Its functional parent is UDP-N-acetyl-D-galactosamine . It is a conjugate acid of UDP-N-acetyl-D-galactosamine 4-sulfate(3-) . It is also related to or classified as nucleotide-sugar sulfate .
The molecule COC1=C(C=CC(=C1)/C=C/C(=O)OCC(CO)O)O is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has a role as an ultraviolet filter, an antioxidant and a plant metabolite. It is an enoate ester, a member of phenols, an aromatic ether and a 1-monoglyceride. It derives from a ferulic acid and a glycerol.
The molecule C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC(=O)CC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O)[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 bkos#9. Its functional parent is bkos#9 . It is a conjugate acid of bkos#9-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 is A disaccharide derivative that consists of  pectolinarigenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor . It has the role of antioxidant . It has the role of antineoplastic agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is pectolinarigenin .  It is also related to or classified as rutinoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as dimethoxyflavone , monohydroxyflavanone , disaccharide derivative .
The molecule C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is a tertiary alcohol, a member of monochlorobenzenes and a member of pyrimidines.
The molecule C(OC(C)(C)C)(C=1C=CC=CC1)=O C(OC(C)(C)C)(C=1C=CC=CC1)=O is A benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. Its functional parent is benzoic acid . It is also related to or classified as tert-butyl ester  . It is also related to or classified as benzoate ester .
The molecule C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)S(=O)(=O)C4=CC=CC=C4)[C@@H](C)CO is N-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C1=CC(=CC=C1CC(=O)[O-])[N+](=O)[O-] is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4-nitrophenyl)acetic acid; it is the major species at pH 7.3. It is a conjugate base of a (4-nitrophenyl)acetic acid.
The molecule C([C@@H](C(CO)=O)O)([O-])=O C([C@@H](C(CO)=O)O)([O-])=O is the conjugate base of 3-dehydro-L-threonic acid; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O is a tetrahydroxyflavone that is apigenin with an extra hydroxy group at position 8. It has a role as a metabolite. It derives from an apigenin.
The molecule O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(=O)N)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H] O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(=O)N)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H] is Glutamine chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .
The molecule CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine.
The molecule C[C@@H]1O[C@@H](OCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCC(=O)CC([O-])=O)[C@H](O)C[C@H]1O is A hydroxy fatty acid ascaroside anion that is the conjugate base of bkos#9, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as 3-oxo monocarboxylic acid anion  . It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule COC(=O)C(\CC(O)=O)=C\C(O)=O COC(=O)C(\CC(O)=O)=C\C(O)=O is the 2-(methoxycarbonyl) derivative of (Z)-glutaconic acid. It has the role of Escherichia coli metabolite . Its functional parent is (Z)-glutaconic acid . It is a conjugate acid of (2E)-3-(methoxycarbonyl)pent-2-enedioate(2-) .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid .