anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(=O)CCOC(=O)C is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has a role as a metabolite. It derives from a butyl acetate.
The molecule C[C@@H](O)C(=O)C[C@@H]1OCc2c(O)cccc12 C[C@@H](O)C(=O)C[C@@H]1OCc2c(O)cccc12 is (R)-3-Hydroxy-1-[(S)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C C1O[C@]21[C@]3([C@]45[C@@]([C@H]([C@H](C)[C@@]([C@H]4O)(O)OC5)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])C is DON-sulfonate 2. Its functional parent is deoxynivalenol . It is also related to or classified as trichothecene  .
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O is a C30, very long straight-chain, saturated fatty acid. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a triacontanoate.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN3CCOCC3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CN3CCOCC3)C is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-[2-(4-morpholinyl)-1-oxoethyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O is an indole alkaloid that is vellosimine in which the carbon bearing the aldehyde function has been epimerised. It has the role of plant metabolite . It is also related to or classified as aldehyde  . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .
The molecule O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C(=CC=C3)C[C@H](O)C(OC)(C)C)NC2C(C=C)(C)C)C is Rubrumazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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)n1cnc2c(N)ncnc12 CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=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)n1cnc2c(N)ncnc12 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It is a conjugate acid of (8Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CS4)O is an acyl-CoA(4-) that is the tetraanion of thiophene-2-carbonyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a thiophene-2-carbonyl-CoA.
The molecule C[C@@H](O)C(=O)C[C@H]1OCc2c(O)cccc12 C[C@@H](O)C(=O)C[C@H]1OCc2c(O)cccc12 is (R)-3-Hydroxy-1-[(R)-4-hydroxy-1,3-dihydroisobenzofuran-1-yl]butan-2-one. It has the role of metabolite . It is also related to or classified as phenols  .
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-).
The molecule [H]C(=CC([H])=C(O)C([O-])=O)C(=O)C1=CC=CC=C1N [H]C(=CC([H])=C(O)C([O-])=O)C(=O)C1=CC=CC=C1N is A 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid. It is also related to or classified as 6-oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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)n1cnc2c(N)ncnc12 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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)n1cnc2c(N)ncnc12 is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA. It is also related to or classified as (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl derivative  . It is also related to or classified as 3-substituted propionyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-].[Na+].[Na+] is an organic sodium salt which is the disodium salt of eosin b diphenol. It has a role as a fluorescent dye and a histological dye. It contains an eosin b(2-).
The molecule CC1(O)C(=O)C=Cc2c(CO)c(O)ccc12 CC1(O)C(=O)C=Cc2c(CO)c(O)ccc12 is Cyclosordariolone, (rac)-. It has the role of metabolite . It is also related to or classified as naphthols .
The molecule [H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC [H][C@@]12N3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC is 16-hydroxytabersonine. Its functional parent is tabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as organic heteropentacyclic compound , monoterpenoid indole alkaloid .
The molecule CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl.Cl is the hydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine.
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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)n1cnc2c(N)ncnc12 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=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)n1cnc2c(N)ncnc12 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid . It is a conjugate acid of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule CCCC[C@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8R,11R,12R,16R-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11S,16S)-misoprostol.
The molecule Oc1cccc2C=CC(=O)OCc12 Oc1cccc2C=CC(=O)OCc12 is (Z)-9-hydroxybenzo[c]oxepin-3(1H)-one. It has the role of metabolite . It is also related to or classified as oxacycle .
The molecule O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO O([C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CO)[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO is A trisaccharide consisting of alpha-D-glucopyranose, alpha-D-galactopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is also related to or classified as trisaccharide .
The molecule C1=CC=C(C=C1)CC(=O)N is a monocarboxylic acid amide that is acetamide substituted by a phenyl group at position 2. It has a role as a mouse metabolite. It derives from a phenylacetic acid.
The molecule O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-lactose . Its functional parent is alpha-D-GalpNAc-(1->3)-beta-D-Galp . It is also related to or classified as acetamides , amino trisaccharide .
The molecule [H]C(CCO)=CCC(=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)n1cnc2c(N)ncnc12 [H]C(CCO)=CCC(=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)n1cnc2c(N)ncnc12 is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. Its functional parent is coenzyme A . Its functional parent is 6-hydroxyhex-3-enoic acid . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as monounsaturated fatty acyl-CoA , hydroxy fatty acyl-CoA .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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)n1cnc2c(N)ncnc12 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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)n1cnc2c(N)ncnc12 is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is also related to or classified as very long-chain fatty acyl-CoA(4-)  . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as very long-chain acyl-CoA(4-)  .
The molecule CCCCCCCCCCCCCCCCCCCCCCC(=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[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)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)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/23:0). It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule [H][C@]12C[C@@]3([H])C(C)(C)OC4=C(C(C)C)C(=O)[C@@]5(CC[C@]6([H])C(C)(C)CCC[C@@]66C[C@@]15[C@@]34O6)C(=O)C=C2C [H][C@]12C[C@@]3([H])C(C)(C)OC4=C(C(C)C)C(=O)[C@@]5(CC[C@]6([H])C(C)(C)CCC[C@@]66C[C@@]15[C@@]34O6)C(=O)C=C2C is Perovskone B. It has the role of metabolite . It is also related to or classified as sesterterpenoid .
The molecule COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1 COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1 is the amide obtained by formal condensation of 3,4,5-trihydroxybenzoic acid with 4-[2-(N,N-dimethylamino)ethoxy]benzylamine. It is used to prevent nausea and vomitting in humans. It has the role of antiemetic . It is also related to or classified as benzamides , tertiary amino compound .
The molecule C[C@@]1(CC[C@@H]2[C@@H](C1)CC[C@H]3[C@H]2CC[C@@H](C3=C)O)C4CO4 is a tricyclic diterpenoid that is 15,16-epoxydolabrene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is a secondary allylic alcohol, an epoxide and a tricyclic diterpenoid. It derives from a 15,16-epoxydolabrene.
The molecule CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 is A member of the class  resorcinols that is 5-(1-hydroxyethyl)benzene-1,3-diol in which one of the methyl hydrogens is replaced by a 1-(4-hydroxyphenyl)propan-2-amino group. A beta2-adrenergic agonist, it is used (as the hydrobromide salt) as a bronchodilator in the management of reversible airway obstruction. It has the role of beta-adrenergic agonist . It has the role of bronchodilator agent . It has the role of sympathomimetic agent . It has the role of tocolytic agent .  It is also related to or classified as secondary alcohol  . It is also related to or classified as resorcinols , secondary amino compound .
The molecule O.Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F O.Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F is A hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It is also related to or classified as hydrate .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(O)=O is A very long-chain polyunsaturated fatty acid that is tetracosanoic acid having six double bonds located at positions 6, 9, 12, 15, 18 and 21 (the (6Z,9Z,12Z,15Z,18Z,21Z-isomer). It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoate . It is also related to or classified as omega-3 fatty acid , tetracosahexaenoic acid .
The molecule C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.
The molecule CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCCCC(=O)O is a dicarboxylic acid monoamide that is the N-antipyrinyl derivative of adipamic acid. It is a monocarboxylic acid, a dicarboxylic acid monoamide and a pyrazolone. It derives from an antipyrine and an adipamic acid.
The molecule [H][C@@]12CC[C@@]34CC(C=C)=C[C@]5([H])[C@@]6([H])[C@](C)(O)CO[C@]7(O[C@@]1(CCCC2(C)C)C[C@@]357)C(=O)[C@@]6(C(C)C)C4=O [H][C@@]12CC[C@@]34CC(C=C)=C[C@]5([H])[C@@]6([H])[C@](C)(O)CO[C@]7(O[C@@]1(CCCC2(C)C)C[C@@]357)C(=O)[C@@]6(C(C)C)C4=O is Salvadione C. It has the role of metabolite . It is also related to or classified as oxacycle .
The molecule CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 is an aminoglycoside antibiotic that is (1S,3S)-3-ethyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage.    It is also related to or classified as anthracycline  . It is also related to or classified as aminoglycoside antibiotic , p-quinones , deoxy hexoside , monosaccharide derivative .
The molecule C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonic acid.
The molecule [H]C(CC)=CCC(O)=O [H]C(CC)=CCC(O)=O is A hexenoic acid with the double bond at position 3. It has the role of plant metabolite . It is also related to or classified as hexenoic acid .
The molecule O=C1C2=C3OC(=CC(C3=C(C(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C O=C1C2=C3OC(=CC(C3=C(C(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(N(C)C)C)C)=O)C8(OC8C)C is Altromycin F. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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)n1cnc2c(N)ncnc12 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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)n1cnc2c(N)ncnc12 is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has the role of mouse metabolite . Its functional parent is (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid . It is a conjugate acid of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-) . It is also related to or classified as unsaturated fatty acyl-CoA , very long-chain fatty acyl-CoA .
The molecule CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-mannopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylmannose derivative. It derives from a N-acetyl-D-mannosamine and a beta-D-galactose.
The molecule CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.
The molecule COc1cc2O[C@@H](CC(=O)c2c(O)c1Cc1ccccc1O)c1ccccc1 COc1cc2O[C@@H](CC(=O)c2c(O)c1Cc1ccccc1O)c1ccccc1 is 7-Methoxyisochamanetin. It has the role of metabolite . It is also related to or classified as diarylheptanoid .
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).
The molecule OC([C@@H]([C@H]([C@H](C=O)O)O)OC)(C)C OC([C@@H]([C@H]([C@H](C=O)O)O)OC)(C)C is A deoxyhexose derivative that is 5-methylhexanal which has been substituted at position 4 by a methoxy group and at positions 2, 3, and 5 by hydroxy groups (the 2R,3S,4R stereoisomer). Its functional parent is aldehydo-L-lyxose . It is also related to or classified as deoxyhexose derivative .
The molecule C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@H]1OC)C)C is 1-(2-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H] [H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H] is 3-hydroxy-16-methoxy-2,3-dihydrotabersonine. Its functional parent is tabersonine . It is also related to or classified as methyl ester  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as organic heteropentacyclic compound , monoterpenoid indole alkaloid .
The molecule C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-] is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten.
The molecule C(/C=C/CCCCC=1C=C2C(=CC1)OCO2)(NCC(C)C)=O C(/C=C/CCCCC=1C=C2C(=CC1)OCO2)(NCC(C)C)=O is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has the role of metabolite . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is 2-methylpropanamine . It is also related to or classified as secondary carboxamide  . It is also related to or classified as alkaloid  .  It is also related to or classified as enamide  . It is also related to or classified as benzodioxoles .
The molecule C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4 C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4 is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C/c1ccccc1 OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C/c1ccccc1 is A stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid. It is also related to or classified as monocarboxylic acid , stilbenoid , dicarboxylic acid monoamide .
The molecule COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O is ubiquinone-9. It has the role of antioxidant . It has the role of human metabolite . It is also related to or classified as ubiquinones  .
The molecule C([C@@H](C(=O)O)NC(=O)[C@H]1[C@@H](O1)C(=O)N)N is a dicarboxylic acid diamide consisting of 3-aminoalanine in which the alpha-amino fuunction is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is an epoxide, a dicarboxylic acid diamide and a beta-amino acid. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion.
The molecule CCCCCCC\C=C\C=C\C(N)=O CCCCCCC\C=C\C=C\C(N)=O is 2,4-Dodecadienamide. It has the role of metabolite . It is also related to or classified as enol ether  . It is also related to or classified as enone  .
The molecule COc1cc(OC)cc(OC)c1 COc1cc(OC)cc(OC)c1 is A methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has the role of biomarker . It has the role of human xenobiotic metabolite . It is also related to or classified as methoxybenzenes .
The molecule CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC is a triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist, a neuroprotective agent and an antineoplastic agent. It is a triacyl lipopeptide, a pentapeptide and a lipopeptide antibiotic.
The molecule CN(C)C CN(C)C is A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has the role of human xenobiotic metabolite . It has the role of Escherichia coli metabolite .  It is also related to or classified as tertiary amine  . It is also related to or classified as methylamines .