anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H](C[C@@H](C=C(C)C)OC)[C@@H]1CC[C@]2([C@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-7,9(11),24-triene substituted by an oxo group at position 3 and a methoxy group at position 23. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a cyclic terpene ketone, an ether and a tirucallane triterpenoid.
The molecule Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has the role of beta-adrenergic agonist .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ethanolamines , 1,3-thiazoles , aromatic amide .
The molecule [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3(O)C1=CC1[C@@H](OC(=O)C(\C)=C\C)[C@]3(C)CO[C@]1(O)[C@]2(C)[C@H]3CC(=O)OC)c1ccoc1 [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)C[C@@]3(O)C1=CC1[C@@H](OC(=O)C(\C)=C\C)[C@]3(C)CO[C@]1(O)[C@]2(C)[C@H]3CC(=O)OC)c1ccoc1 is Chisomicine C. It has the role of metabolite . It is also related to or classified as hydroxy steroid .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[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)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O is a branched aminopentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C [H][C@]1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C is A hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. Its functional parent is digoxigenin . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as 12beta-hydroxy steroid , 14beta-hydroxy steroid .
The molecule C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4 C(C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C([C@@]1(OC1)C)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC(C)C)=O)CCC3=CC=CC=C3)=O)N4CCOCC4 is A synthetic tetrapeptide consisting of morpholin-4-acetyl, L-2-amino-4-phenylbutanoyl, L-leucyl and L-phenylalanyl residues joined in sequence with the C-terminus connected to the amino group of (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-1-one via an amide linkage. Used for the treatment of patients with multiple myeloma. It has the role of antineoplastic agent . It has the role of proteasome inhibitor . It is also related to or classified as epoxide  .  It is also related to or classified as tetrapeptide  . It is also related to or classified as morpholines .
The molecule C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl is a chlorobenzoic acid that is 4-chlorobenzoic acid substituted by a (furan-2-ylmethyl)amino and a sulfamoyl group at position 2 and 5 respectively. It is a diuretic used in the treatment of congestive heart failure. It has a role as a xenobiotic, an environmental contaminant and a loop diuretic. It is a sulfonamide, a chlorobenzoic acid and a member of furans.
The molecule Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O is A tetrahydroxyflavone in which the four hydroxy groups are located at positions 3, 5, 7 and 4'. Acting as an antioxidant by reducing oxidative stress, it is currently under consideration as a possible cancer treatment. It has the role of geroprotector . It has the role of antibacterial agent . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of kaempferol oxoanion . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as flavonols  .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[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)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion that is the dianion of beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
The molecule [H][C@]12O[C@@]11[C@]([H])(CC[C@@]3(C)[C@@H](OC(=O)C[C@@]13[H])c1ccoc1)[C@@]1(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1(O)C2[C@H]3OC(=O)C(\C)=C\C [H][C@]12O[C@@]11[C@]([H])(CC[C@@]3(C)[C@@H](OC(=O)C[C@@]13[H])c1ccoc1)[C@@]1(C)[C@@H](CC(=O)OC)[C@@]3(C)C[C@@]1(O)C2[C@H]3OC(=O)C(\C)=C\C is Chisomicine B. It has the role of metabolite . It is also related to or classified as limonoid .
The molecule CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O CCCCCCCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is A carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has the role of metabolite . Its functional parent is beta-D-glucuronic acid .   It is also related to or classified as octanoate ester  . It is also related to or classified as beta-D-glucosiduronic acid , O-acyl carbohydrate .
The molecule [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(CC=C)CC=C)C(=O)O[C@H](COC)[C@]12C [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C(O)=C2\C(=C/N(CC=C)CC=C)C(=O)O[C@H](COC)[C@]12C is an organic heterotetracyclic compound that is obtained from wortmanin via aminolysis of its furan ring by diallyl amine. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor . Its functional parent is wortmannin . It is also related to or classified as delta-lactone  .  It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotetracyclic compound , tertiary amino compound .
The molecule CCCCCCCCCCCCCCCC1=C(C(=C(C(=C1C)C)C)O)O is catechol substituted at positions 3, 4 and 5 (4, 5 and 6) with methyl groups and at position 6 (3) with a pentadecyl group. It has a role as a hapten and an allergen.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diacyl-sn-glycerol with palmitoyl as the 1-acyl group and oleoyl as the 2-acyl group. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 2-oleoyl-3-palmitoyl-sn-glycerol.
The molecule [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1/C=C\[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)CC(=O)[C@@]2(C)[C@H]1CC(=O)OC)c1ccoc1 [H][C@]12CC[C@@]3(C)[C@@H](OC(=O)CC3=C1/C=C\[C@@H](OC(=O)C(\C)=C\C)[C@]1(C)CC(=O)[C@@]2(C)[C@H]1CC(=O)OC)c1ccoc1 is Chisomicine A. It has the role of metabolite . It is also related to or classified as carbonyl compound .
The molecule [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3COC(=O)C3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])(CC[C@]34O)C3COC(=O)C3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 is A cardanolide glycoside that is the 20,22-dihydro derivative of digoxin. It has the role of metabolite . Its functional parent is digoxin . It is also related to or classified as cardanolide glycoside .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has a role as an epitope. It is a galactosamine oligosaccharide, an amino tetrasaccharide, a glucosamine oligosaccharide and a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
The molecule OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 is A carboxylic ester obtained by formal condensation between the carboxy group of 2-hydroxy(di-2-thienyl)acetic acid and the hydroxy group of N-(3-phenoxypropyl)-3-quinuclidinol. Used as its bromide salt for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has the role of bronchodilator agent . It has the role of muscarinic antagonist . Its functional parent is 3-quinuclidinol .  It is also related to or classified as carboxylic ester  . It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as thiophenes , aromatic ether .
The molecule O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)C O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC(O)=C(OC)C=C4)C is 8-Prenylquercetin 4'-methyl ether 3-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H][C@]12N3CCC[C@]11CC[C@@]4(Nc5ccccc5[C@]24CC3)[C@@H](C1)C(=O)OC [H][C@]12N3CCC[C@]11CC[C@@]4(Nc5ccccc5[C@]24CC3)[C@@H](C1)C(=O)OC is kopsinine. It has the role of metabolite . It is also related to or classified as indole alkaloid .
The molecule [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O is A cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. Its functional parent is digitoxigenin . It is also related to or classified as cardenolide glycoside .
The molecule C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N is a dipeptide resulting from the formal condensation of the carboxylic acid group of 4-aminobenzoic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide, a substituted aniline and a N-acyl-L-alpha-amino acid. It is a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate.
The molecule [Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 [Br-].OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1 is A quaternary ammonium salt that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has the role of bronchodilator agent . It has the role of muscarinic antagonist . It is also related to or classified as quaternary ammonium salt , organic bromide salt .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of triacontanoic acid (melissic acid). It is a conjugate acid of a triacontanoyl-CoA(4-).
The molecule C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4[O-])C(=O)N)[NH+](C)C)O)O is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is a tautomer of a 12-dehydrotetracycline.
The molecule [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O is lapidilectine B. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .
The molecule CC1=C(C=C(C=C1)[N+](=O)[O-])Cl is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a member of monochlorobenzenes and a nitrotoluene.
The molecule CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl is N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide. Its functional parent is acetamide . It is also related to or classified as 1,2-thiazoles .
The molecule CCCCCCCC(=O)OCCCC is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol.
The molecule COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC is lapidilectam. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .
The molecule C(CC(=O)C(=O)O)CC(=O)O is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a human metabolite and a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).
The molecule CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C is A C9-acylcarnitine having nonanoyl as the acyl substituent. It has the role of metabolite . It is also related to or classified as C9-acylcarnitine  .
The molecule CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O)O is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a prostanoid. It derives from a prostaglandin E2.
The molecule CN[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O CN[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O is an organic anionic group formed by deprotonation of the phosphate and diphosphate groups of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine residue. It is also related to or classified as organic anionic group .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C is castasterone. It has the role of plant growth stimulator .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as brassinosteroid , 2alpha-hydroxy steroid , 22-hydroxy steroid , 23-hydroxy steroid , 6-oxo steroid .
The molecule COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC is isolapidilectine A. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.
The molecule [H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 [H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 is A cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has the role of metabolite . Its functional parent is gitoxin . It is also related to or classified as cardenolide glycoside .
The molecule C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O is a C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has a role as an antioxidant and a metabolite. It is a C-glycosyl compound, a tetrahydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.
The molecule CC(=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]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12 CC(=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]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12 is an adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. Its functional parent is acetyl-CoA . It is a conjugate acid of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-) . It is also related to or classified as adenosine 5'-phosphate .
The molecule COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC is lapidilectine A, (rel)-. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .
The molecule [H]C(=O)\C=C\CCCCCCCCCC(C)C [H]C(=O)\C=C\CCCCCCCCCC(C)C is an enal consisting of tetradec-2-enal substituted at position 13 by a methyl group.  It is also related to or classified as enal  . It is also related to or classified as 13-methyltetradecenal , monounsaturated fatty aldehyde .
The molecule C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O is a UDP-D-apiose in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-apiose(2-).
The molecule CC(=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]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12 CC(=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]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12 is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate.
The molecule [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O is Grandilodine C. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .
The molecule [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O is A cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. Its functional parent is gitoxigenin . It is also related to or classified as cardenolide glycoside .
The molecule CN[C@@H](COP(O)(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O CN[C@@H](COP(O)(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O is an amino-acid residue formed from 2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine. It is a conjugate acid of 2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine(3-) residue . It is also related to or classified as amino-acid residue .
The molecule CC1(CC(C(=O)O1)CSC#N)C is a butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.
The molecule C([C@@H](C(=O)[O-])O)S is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of 3-mercaptolactic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-mercaptolactic acid.
The molecule COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC is Grandilodine B, (rel)-. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .
The molecule C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of (S)-imazamox(1-) . It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid  .
The molecule CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphing-4-enine, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-)  .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])O is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP) It is the predominant species at physiological pH. It has a role as a human metabolite. It is a conjugate base of a 3'-UMP.
The molecule COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3 COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3 is Grandilodine A, (rel)-. It has the role of metabolite . It is also related to or classified as indolyl carboxylic acid .
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)CC(O)CCC([O-])=O 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)CC(O)CCC([O-])=O is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is also related to or classified as acyl-CoA oxoanion .