anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 5,6-epoxy-(8Z,11Z,14Z)-icosatrienoyl-CoA.
The molecule C[C@@H](C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F is a dipeptide consisting of alanylphenylglycine derivatised as a 3,5-difluorophenylacetamide at the amino terminal and a tert-butyl ester at the carboxy terminal. A gamma-secretase inhibitor. It has a role as an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dipeptide, a difluorobenzene, a carboxylic ester and a tert-butyl ester.
The molecule O=P(OP(C(O)=O)(=O)O)(O)OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O O=P(OP(C(O)=O)(=O)O)(O)OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O is A cytidine 5'-phosphate obtained by formal condensation of the phosphate group of CMP with the phosphono group of phosphonoformic acid. It has the role of bacterial metabolite . Its functional parent is phosphonoformic acid . Its functional parent is cytidine 5'-monophosphate . It is a conjugate acid of CMP-5'-phosphonoformate(3-) . It is also related to or classified as cytidine 5'-phosphate , monocarboxylic acid .
The molecule C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-])O is a flavonoid oxoanion that is the conjugate base of apigenin 7-O-beta-D-glucoside, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antibacterial agent, a non-steroidal anti-inflammatory drug and a metabolite. It is a conjugate base of an apigenin 7-O-beta-D-glucoside.
The molecule N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])O)O)[H])=O N1C(C2=C(N=C1N)N3[C@](N2)([C@]4([C@H]([C@H]3O[C@@H]4COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])O)O)[H])=O is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 is conjugate acid of pseudotropine. It is a conjugate acid of pseudotropine . It is also related to or classified as ammonium ion derivative .
The molecule COCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC=CC=C4 COCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC4=CC=CC=C4 is 2-cyano-2-[3-[4-(phenylmethyl)-1-piperazinyl]-2-quinoxalinyl]acetic acid 2-methoxyethyl ester. It is also related to or classified as 2-methoxyethyl ester  . It is also related to or classified as N-arylpiperazine .
The molecule CC1([C@@H]2CC/C(=C(\\[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC)O)O)O)/O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)/[C@H]1C2)C is a monoterpene glycoside with formula C21H34O10, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a monoterpene glycoside and a disaccharide derivative. It derives from a beta-pinene.
The molecule C[C@@H]1CC2=C(C(=C(C=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O)C(=O)O1 is a phenylalanine derivative resulting from the formal condensation of the amino group of L-phenylalanine with the carboxy group of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid. Ochratoxin B differs from the more naturally abundant ochratoxin A in the absence of the dihydroisocoumarin chlorine atom. It has cytotoxic effects on kidney and liver cells in vitro but only minor effects in vivo, due to its rapid metabolism and excretion. It inhibits cell proliferation of human liver HepG2 cells at doses as low as 1 mug/ ml but lacks the genotoxic activity of ochratoxin A, even at higher concentrations. It has a role as an Aspergillus metabolite, a Penicillium metabolite, a mycotoxin and a calcium channel blocker. It is a phenylalanine derivative, a N-acyl-L-phenylalanine and a member of isochromanes.
The molecule S([C@]12C(=O)C3=C(C(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O S([C@]12C(=O)C3=C(C(O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O is Naquihexcin F. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .
The molecule CC1CC(=O)C2(C3=C(C=CC2(C1)O)C(=O)C4=C(C3=O)C=CC=C4O)O is an angucycline antibiotic that is 3,4,4a,12b-tetrahydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 4a, 8 and 12b and a methyl group at position 3. It is isolated from the culture broth of Amycolatopsis sp.MJ950-89F4 and exhibits a broad spectrum of antibacterial potential. It has a role as an antibacterial agent. It is an angucycline antibiotic, a member of phenols, a member of p-quinones and a tertiary alpha-hydroxy ketone.
The molecule CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle, an oxacycle and a tetradecanoate ester. It derives from a tetradecanoic acid.
The molecule C[N+](C)(C)CCOP(=O)([O-])[O-] is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a phosphocholine.
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCO is any one of a group of prenol derivatives made up of varying numbers of cis-linked isoprene units, terminating in an alpha-saturated isoprenoid group containing an alcohol functional group, with the three isoprene units at the distal end trans-linked. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an isoprenoid and a polyprenol.
The molecule CC1(C2=C(C=CC(=C2OC)OC)C3=C4C1=NC=CC4=CC(=C3)OC)O is an aporphine alkaloid that is 7-methyldibenzo[de,g]quinolin-7-ol carrying three additional methoxy substituents at positions 2, 8 and 9. It has a role as a plant metabolite. It is an aporphine alkaloid, a polyether, an aromatic ether and a tertiary alcohol.
The molecule O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO O1[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO is A glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is alpha-D-galactose . It is also related to or classified as glycosylglucose .
The molecule O=P(OP(C([O-])=O)(=O)[O-])([O-])OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O O=P(OP(C([O-])=O)(=O)[O-])([O-])OC[C@H]1O[C@@H](N2C(N=C(C=C2)N)=O)[C@@H]([C@@H]1O)O is an organophosphate oxoanion obtained by removal of three protons from CMP-5'-phosphonoformic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion .
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\\COP(=O)(O)O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is a polyprenyl glycosyl phosphate consisting of beta-D-erythro-pentofuranosid-2-ulose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-).
The molecule C1=C(OCC2=CC=C(C=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O C1=C(OCC2=CC=C(C=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O is 7-(4-Chloro-benzyloxy)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-chromen-4-one. It has the role of anticoronaviral agent . It is also related to or classified as hydroxyflavan .
The molecule CC1=CC2=C(C=C1O)[C@]3(CC[C@@H](C([C@@H]3C=C2)(C)C)O)C is a diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a secondary alcohol and a member of phenols. It derives from a hydride of a podocarpane.
The molecule C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)[NH3+] is an organic cation obtained by protonation of the amino group of 3-amino-2,3-dideoxy-scyllo-inosose; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3-amino-2,3-dideoxy-scyllo-inosose.
The molecule CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as caproyl (hexanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine, a hexanoate ester and a lysophosphatidylcholine 6:0.
The molecule CCCCCC(/C=C/CO)O is a medium-chain primary fatty alcohol that is (2E)-non-2-ene which is substituted by hydroxy groups at positions 1 and 4. It is a medium-chain primary fatty alcohol, a primary allylic alcohol, a diol, a secondary allylic alcohol and a 4-hydroxynonenol.
The molecule C=1(C=CC(=CC1)NC(S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O C=1(C=CC(=CC1)NC(S(O)(=O)=O)C=2C(N(N(C2C)C)C=3C=CC=CC3)=O)S(NC=4C=CC(=NN4)OC)(=O)=O is A sulfonamide that is aminomethanesulfonic acid in which a hydrogen attached to the carbon has been replaced by a 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl group and in which a hydrogen attached to the amino group has been replaced by a p-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl group. It is also related to or classified as sulfonamide  . It is also related to or classified as aromatic ether , amino sulfonic acid , pyridazines , pyrazolone .
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O is A purine nucleoside in which xanthine is attached to ribofuranose via a beta-N(9)-glycosidic bond. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . It is also related to or classified as purines D-ribonucleoside  . It is also related to or classified as xanthosines .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a tautomer of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC[C@H](CC(=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)O is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA.
The molecule O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)O)C)C)C(=CC)C O=C(O)/C=C/C=C/[C@@H]1[C@@H](C(=C[C@H]2[C@H]1[C@H](C[C@@H](C2)O)C)C)C(=CC)C is Carneic acid D. It is also related to or classified as medium-chain fatty acid  .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@@H](C)CO)C)CNC is 4-chloro-N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O O[C@@H]1O[C@H](COS(O)(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1NS(O)(=O)=O is 3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine. It is a conjugate acid of 3-D-glucuronosyl-N(2),6-disulfonato-beta-D-glucosamine(3-) . It is also related to or classified as N-sulfoglucosamine  . It is also related to or classified as amino disaccharide , glucosamine sulfate , glycosylglucose derivative .
The molecule CC1=CNC(=O)N(C1=O)C is a pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil.
The molecule C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co] is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate acid of a 5-hydroxybenzimidazolylcob(I)amide(1-).
The molecule C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2 is a member of the class of quinolizines that is trans-5-methyloctahydro-2H-quinolizinium which is substituted by a di(thiophen-2-yl)methylidene group at position 3. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-ulcer drug. It is a member of thiophenes, a quaternary ammonium ion and a member of quinolizines.
The molecule CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O is an amino disaccharide consisting of an alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-alpha-D-allopyranose residue joined in sequence by a (1->4) glycosidic bond. Its functional parent is alpha-D-glucose . 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)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(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)CCCN(C)C is N-[(3S,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-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 CN1CCC2=CC=CC=C2C1CC3=CC=CC=C3 is a benzyltetrahydroisoquinoline having the benzyl group at the 1-position and an N-methyl substituent. It is a conjugate base of a 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinolinium.
The molecule C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-epicatechin. It has a role as a metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a gallic acid and a (+)-epicatechin.
The molecule CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC is a diterpenoid that is aconitine bearing a 10-hydroxy substituent. It derives from an aconitine. It derives from a hydride of an aconitane.
The molecule CC(=O)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]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N CC(=O)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]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is acetoacetic acid . Its functional parent is butyryl-CoA . It is a conjugate acid of acetoacetyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .
The molecule C1=C(OCC2=CC=CC(=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O C1=C(OCC2=CC=CC(=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C(C(=CC4)O)O is 7-(3-Chloro-benzyloxy)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-chromen-4-one. It has the role of anticoronaviral agent . It is also related to or classified as hydroxyflavan .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O is all-trans-hexaprenyl diphosphate. It has the role of mouse metabolite . It is a conjugate acid of all-trans-hexaprenyl diphosphate(3-) . It is also related to or classified as hexaprenyl diphosphate  . It is also related to or classified as all-trans-polyprenyl diphosphate .
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)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)CO)CO)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O is a linear amino hexasaccharide made up from two glucosamine, one glucose and three galactose residues, linked as shown. It is a glucosamine oligosaccharide and an amino hexasaccharide.
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)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion that is the dianion of alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate.
The molecule CCCCCCCCCCCC CCCCCCCCCCCC is A straight-chain alkane with 12 carbon atoms. It has been isolated from the essential oils of various plants including Zingiber officinale (ginger). It has the role of plant metabolite . It is also related to or classified as alkane  .
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)CC(=O)CCCCCCCCCCCCC(=O)[O-])O is an acyl-CoA oxoanion that is the pentaanion of 3-oxohexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxohexadecanedioyl-CoA.
The molecule OC[C@H](C(COP(O)(O)=O)=O)O OC[C@H](C(COP(O)(O)=O)=O)O is the D-enantiomer of 2-dehydroerythrose 1-phosphate. Its functional parent is D-erythrulose . It is a conjugate acid of D-erythrulose 1-phosphate(2-) . It is also related to or classified as erythrulose 1-phosphate  .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule Nc1nc2ccccc2[nH]1 Nc1nc2ccccc2[nH]1 is A member of the class of benzimidazoles that is benzimidazole in which the hydrogen at position 2 is replaced by an amino group. It has the role of marine xenobiotic metabolite . It is also related to or classified as benzimidazoles .
The molecule C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl is a carboxylic ester that is 2,3-dihydroxypropyl anthranilate in which the amino group is substituted by a 7-chloroquinolin-4-yl group. A non-steroidal anti-inflammatory drug, glafenine and its hydrochloride salt were used for the relief of all types of pain, but high incidence of anaphylactic reactions resulted in their withdrawal from the market. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an inhibitor. It is an organochlorine compound, a secondary amino compound, a glycol, a carboxylic ester and an aminoquinoline. It derives from a glycerol and an anthranilic acid.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C is 4-(dimethylamino)-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=C(C=C2C(=C1)[C@]34CC(=O)N5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC is a monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. It is a delta-lactam, a gamma-lactam, an aromatic ether, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It derives from a brucine.
The molecule CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1,2-diglyceride in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid.
The molecule [H]C(=O)Cc1ccc(O)c(OC)c1 [H]C(=O)Cc1ccc(O)c(OC)c1 is (4-hydroxy-3-methoxyphenyl)acetaldehyde. It has the role of mouse metabolite . It has the role of human metabolite .  It is also related to or classified as alpha-CH2-containing aldehyde  . It is also related to or classified as phenylacetaldehydes .
The molecule CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2 is an organic thiophosphate that is the O-ethyl-S,S-diphenyl ester of phosphorodithioic acid. Used to control a variety of fungal diseases on rice including blast, ear blight and stem rot. Edifenphos is moderately toxic to mammals and fish but poses more of a risk to aquatic invertebrates. It has a role as a neurotoxin, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a phospholipid biosynthesis inhibitor and an antifungal agrochemical.
The molecule OC[C@H](C(COP([O-])([O-])=O)=O)O OC[C@H](C(COP([O-])([O-])=O)=O)O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule NC1CCOC1=O NC1CCOC1=O is A butan-4-olide having an amino substituent at the 2-position. It has the role of Escherichia coli metabolite . It is also related to or classified as butan-4-olide , primary amino compound .
The molecule CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C is an amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARalpha agonist. It has a role as a retinoic acid receptor alpha/beta agonist and an antineoplastic agent. It is an amidobenzoic acid and a member of tetralins.