anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C [H][C@]1(CC=C(C)C=C1)[C@H](C)CCC=C(C)C is the enantiomer of zingiberine. It is also related to or classified as sesquiterpene  . It is also related to or classified as cyclohexadiene  .
The molecule O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC=CC=C3 O1C(CC(=O)C2=C1C=CC(OC)=C2)C3=CC=CC=C3 is 6-Methoxyflavanone. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O C(O)(C1=C(C=C(C=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O is an imidazolone that is 1,5-dihydro-4H-imidazol-4-one which is substituted at position 2 by a 2-carboxy-5-methylphenyl group, and at position 5 by methyl and isopropyl groups. It is also related to or classified as imidazolone , benzoic acids .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(O)=C4OC)C)(C)C O1C(C=CC=2C=3N(C4=C(C(=O)C3C(O)=CC12)C=CC(O)=C4OC)C)(C)C is Citracridone I. Its functional parent is acridone . It is also related to or classified as acridines .
The molecule OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12 OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(O)ncnc12 is an inosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as inosine phosphate , purine ribonucleoside 3'-monophosphate .
The molecule Cl[Ni-](Cl)Cl Cl[Ni-](Cl)Cl is trichloronickelate(1-). It is also related to or classified as nickel coordination entity , perchlorometallate anion .
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O is an organophosphate oxoanion arising from deprotonation of three of the four free triphosphate OH groups of farnesyl triphosphate; major species at pH 7.3. It is a conjugate acid of farnesyl triphosphate(4-) . It is also related to or classified as organophosphate oxoanion .
The molecule C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O C(C(O)=O)C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)O is A hydroxydocosahexaenoic acid that consists of (4Z,8E,10Z,13Z,16Z,19Z)-docosahexaenoic acid bearing an additional 7-hydroxy substituent. It has the role of human xenobiotic metabolite . It is a conjugate acid of (4Z,8E,10Z,13Z,16Z,19Z)-7-hydroxydocosahexaenoate . It is also related to or classified as hydroxydocosahexaenoic acid .
The molecule CCCCC(=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 acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a pentanoyl-CoA.
The molecule CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O is a 5-[1-hydroxy-2-(isopropanylamino)ethyl]benzene-1,3-diol that is the (R)-enantiomer of orciprenaline. It is a conjugate base of a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline.
The molecule C(OC)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O C(OC)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O is A methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has S configuration. Its functional parent is 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid . It is also related to or classified as methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate  .
The molecule NC(=N)NCCS(O)=O NC(=N)NCCS(O)=O is hypotaurocyamine. Its functional parent is hypotaurine .  It is also related to or classified as organosulfinic acid  . It is also related to or classified as guanidines .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10R)-12-[(2R)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COCCOCCOCCOC is a polyether that consists of dodecane in which the carbon atoms at positions 2, 5, 8 and 11 are replaced by oxygen atoms. It has a role as a solvent.
The molecule O1CC=2C(CC1)=CC(O)=C(O)C2C3=CC(OC)=C(O)C=C3 O1CC=2C(CC1)=CC(O)=C(O)C2C3=CC(OC)=C(O)C=C3 is 1-(3-Methoxy-4-hydroxy)-phenyl-6,7-dihydroxy-isochroman. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1 Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1 is A deoxyguanosine phosphate having a monophosphate group located at the 3'-position. It is also related to or classified as deoxyguanosine phosphate , purine 2'-deoxyribonucleoside 3'-monophosphate .
The molecule COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O is A lactam that is 2,3-dihydro-1,5-benzothiazepin-4(5H)-one in which positions 2 and 3 are substituted by 4-methoxyphenyl and acetoxy, respectively, while the hydrogen attached to the nitrogen is substituted by a 2-(dimethylamino)ethyl group. It is also related to or classified as lactam  .  It is also related to or classified as acetate ester  . It is also related to or classified as aromatic ether , benzothiazepine , tertiary amino compound .
The molecule [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)COC(C)=O is cortisol 21-acetate. It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as cortisol ester .
The molecule CSCCC(C(C(=O)[O-])O)C(=O)[O-] is a 3-(omega-methylthio)alkylmalate(2-) obtained by deprotonation of both carboxy groups of 3-(2-methylthioethyl)malic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-methylthioethyl)malic acid.
The molecule C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)C1=O is dianion of dTDP-4-dehydro-6-deoxy-L-mannose arising from deprotonation of both free OH groups of the diphosphate. It has the role of human metabolite . It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2 is a member of the class of chromenyliums that is chromenylium with a phenyl substituent at position 2. It derives from a chromenylium.
The molecule O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC=CC=C3 O1C(CC(=O)C2=C1C(OC)=C(O)C=C2O)C3=CC=CC=C3 is Dihydrowogonin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule ON=N[O-] ON=N[O-] is hyponitrite(1-). It is a conjugate acid of hyponitrite(2-) . It is also related to or classified as nitrogen oxoanion .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3 C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3 is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule S([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)CCC(O)(CCC)CCC S([C@H]([C@@H]1[C@@]2([C@@H](CC1)/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)C)C)CCC(O)(CCC)CCC is 26,27-diethyl-1alpha,25-dihydroxy-22-thiavitamin d3 / 26,27-diethyl-1alpha,25-dihydroxy-22-thiacholecalciferol. It is also related to or classified as organic molecular entity .
The molecule C(OC)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O C(OC)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O is A methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. Its functional parent is 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid . It is also related to or classified as methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate  .
The molecule O=C(O)/C=C/C/C=C/C=C/C=C\C=C\C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C O=C(O)/C=C/C/C=C/C=C/C=C\C=C\C=C/C=C/C=C/C=C\C=C\C=C(\C(=O)C)/C is 2-Dehydro-3-deoxylaetiporic acid A. It is also related to or classified as very long-chain fatty acid  .
The molecule O(C1=CC(CC)=CC(OC)=C1O)C O(C1=CC(CC)=CC(OC)=C1O)C is 4-Ethyl-2,6-dimethoxyphenol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule O1[C@H](C[C@@H](C2=C1C=C(OC)C=C2)/C=C/C3=CC=C(O)C=C3)C4=CC=C(O)C=C4 O1[C@H](C[C@@H](C2=C1C=C(OC)C=C2)/C=C/C3=CC=C(O)C=C3)C4=CC=C(O)C=C4 is 4'-Hydroxy-4-(4-hydroxystyryl)-7-methoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule COC1=CC=CC(=C1O)C(=O)O is benzoic acid substituted with a hydroxy group at position C-2 and a methoxy group at position C-3. It has a role as a metabolite.
The molecule C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1Br)[O-])Br)Br)Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+] is an organic sodium salt that is the disodium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It is used in the hematoxylin phloxine saffron (HPS) stain, stains paneth cell granules in Lendrum's phloxine-tartrazine method, and can be used to demonstrate alcoholic hyaline. It has a role as a histological dye and a fluorochrome. It contains a 2',4',5',7'-tetrabromo-2,3,4,5-tetrachlorofluorescein(2-).
The molecule Nc1ccc2[nH]ccc2c1 Nc1ccc2[nH]ccc2c1 is an indolamine carrying an amino group at position 5. It is also related to or classified as indolamine  .
The molecule ON=NO ON=NO is hyponitrous acid. It is a conjugate acid of hyponitrite(1-) . It is also related to or classified as nitrogen oxoacid .
The molecule C(CCCCCCCCCCCC(C(C(C(N)CO)O)O)O)CCC C(CCCCCCCCCCCC(C(C(C(N)CO)O)O)O)CCC is A tetrol that is 2-aminoicosane with the four hydroxy substituents located at position 1, 3, 4 and 5. It has the role of plant metabolite . It is also related to or classified as amino alcohol , tetrol .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3 is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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 C(OC)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O C(OC)(C1=C(C=CC(=C1)C)C2=NC(C(N2)=O)(C(C)C)C)=O is A methyl ester resulting from the formal condensation of the carboxy group of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid with methanol. Its functional parent is 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as imidazolone .
The molecule O=C1OC2=CC=CC=C2C=C1 O=C1OC2=CC=CC=C2C=C1 is A chromenone having the keto group located at the 2-position. It has the role of fluorescent dye . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as coumarins .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C)C(=O)CO is A 21-hydroxy steroid that consists of pregn-4-ene substituted by hydroxy groups at positions 11 and 21 and oxo groups at positions 3 and 20. Corticosterone is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. It has the role of mouse metabolite . It has the role of human metabolite . It is also related to or classified as primary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as glucocorticoid , 21-hydroxy steroid , 20-oxo steroid .
The molecule CCC(C1=CC=CC=C1)C(=O)O is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.
The molecule COC=1C=CC(=C(C1)C2=CC=C(C=C2)\N=C(\C3=CC=NC=C3F)/O)OC COC=1C=CC(=C(C1)C2=CC=C(C=C2)\N=C(\C3=CC=NC=C3F)/O)OC is synta66 is an inhibitor of store-operated calcium entry channel Orai, which forms the pore of the CRAC channel, and used for the research of neurological disease. It is also related to or classified as organic molecular entity .
The molecule COc1cc(ccc1O)C(O)C([O-])=O COc1cc(ccc1O)C(O)C([O-])=O is A hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid. It has the role of human metabolite . Its functional parent is mandelate . It is also related to or classified as hydroxy monocarboxylic acid anion .
The molecule CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])NC(=O)[C@@H]3CCC(=O)N3 is a peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is a tautomer of a neurotensin (1-8).
The molecule O1C(CC2=C(C1=O)C(O)=CC=C2)C3=CC(O)=C(OC)C=C3 O1C(CC2=C(C1=O)C(O)=CC=C2)C3=CC(O)=C(OC)C=C3 is 3,4-Dihydro-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1H-2-benzopyran-1-one. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule O=C1C(OC)=C(NC(CO)CCC(=O)O)CC(C1)(O)CO O=C1C(OC)=C(NC(CO)CCC(=O)O)CC(C1)(O)CO is Mycosporine glutamicol. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC is 1-cyclohexyl-3-[(3S,9S,10S)-12-[(2R)-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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
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)/C=C/CCCCCCCCCCCCC)=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)/C=C/CCCCCCCCCCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-hexadec-2-enoyl-CoA; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as hexadecenoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .
The molecule C(O)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O C(O)(C1=C(C=CC(=C1)C)C2=N[C@](C(N2)=O)(C(C)C)C)=O is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has S configuration. It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid  .
The molecule CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(NC(C)=O)C(OC5C(O)C(CO)OC(OC6C(O)C(O)C(O)OC6CO)C5O)OC4CO)C3O)OC2CO)C1O CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OC1C(O)C(CO)OC(OC2C(O)C(NC(C)=O)C(OC3C(O)C(CO)OC(OC4C(O)C(NC(C)=O)C(OC5C(O)C(CO)OC(OC6C(O)C(O)C(O)OC6CO)C5O)OC4CO)C3O)OC2CO)C1O is A linear amino octasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->3), (1->4), (1->3), (1->4), (1->3) and (1->4). It is found in human milk. It has the role of human metabolite . It is also related to or classified as amino octasaccharide .
The molecule NC1=NC(O)=NC2=C1N=C(O)N2 NC1=NC(O)=NC2=C1N=C(O)N2 is A member of the class of  6-aminopurines that is adenine bearing two hydroxy substituents at positions 2 and 8. It is a highly insoluble metabolite of adenine that causes radiolucent urolithiasis. It is produced by individuals who suffer from adenine phosphoribosyltransferase (APRT) deficiency, a rare autosomal recessive error of purine metabolism. It has the role of nephrotoxic agent . It has the role of mouse metabolite . It has the role of human urinary metabolite . Its functional parent is adenine . It is also related to or classified as 6-aminopurines  . It is also related to or classified as diol  . It is also related to or classified as heteroaryl hydroxy compound .
The molecule CCCc1cc(=O)[nH]c(=S)[nH]1 CCCc1cc(=O)[nH]c(=S)[nH]1 is A pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has the role of antioxidant . It has the role of antimetabolite . It has the role of hormone antagonist . It has the role of antithyroid drug . It has the role of carcinogenic agent . It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of antidote to paracetamol poisoning . Its functional parent is uracil . It is also related to or classified as pyrimidinethione .
The molecule CC(=CCC[C@](C)(C=C)OC(=O)C)C is a racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has a role as a flavouring agent, an antimicrobial agent and a food component. It contains a (R)-linalyl acetate and a (S)-linalyl acetate.
The molecule C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O is a hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and an antineoplastic agent. It is a hydroxamic acid ester, a secondary amino compound, a member of monofluorobenzenes, an organoiodine compound, a member of propane-1,2-diols and a difluorobenzene.
The molecule O(C=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1)C O(C=1C(=O)C=2C3=C(C=CC2C4=CC=CC=C4)C=CC=C3C1)C is 2-Methoxy-9-phenyl-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .
The molecule O=C1O[C@H](C[C@H](OC(=O)C)[C@@H]([C@@H](O)[C@H](C(=O)O[C@H](C[C@@H]([C@@H]([C@H]([C@H]1C)O)C)OC(=O)C)C[C@@H](OC(=O)C)C)C)C)C[C@@H](OC(=O)C)C O=C1O[C@H](C[C@H](OC(=O)C)[C@@H]([C@@H](O)[C@H](C(=O)O[C@H](C[C@@H]([C@@H]([C@H]([C@H]1C)O)C)OC(=O)C)C[C@@H](OC(=O)C)C)C)C)C[C@@H](OC(=O)C)C is Lepranthin. Its functional parent is pentacarboxylic acid . It is also related to or classified as macrodiolide , organooxygen compound .
The molecule O[C@H](CCCC(O)=O)C(O)=O O[C@H](CCCC(O)=O)C(O)=O is an adipic acid derivative having a (2R)-hydroxy substituent. It is a conjugate acid of (R)-2-hydroxyadipate(2-) . It is also related to or classified as 2-hydroxyadipic acid  .
The molecule C(O)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O C(O)(C1=C(C=CC(=C1)C)C2=N[C@@](C(N2)=O)(C(C)C)C)=O is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid  .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C is N-[(3R,9R,10S)-9-[(dimethylamino)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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O OS(=O)(=O)c1ccc2ccc(cc2c1)S(O)(=O)=O is A naphthalenesulfonic acid in which the sulfo groups are attached to positions 2 and 7 of the naphthalene ring. It has the role of xenobiotic . It has the role of environmental contaminant . It is also related to or classified as naphthalenesulfonic acid .
The molecule COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O COc1ccc(cc1)[C@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@H]1OC(C)=O is A 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has the role of potassium channel blocker . It is also related to or classified as 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate  .
The molecule Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C is coproporphyrinogen III. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of coproporphyrinogen III(4-) . It is also related to or classified as coproporphyrinogen  .
The molecule CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-methyl-1,2-oxazole-4-carboxylic acid with the anilino group of 4-(trifluoromethyl)aniline. The prodrug of teriflunomide. It has a role as a non-steroidal anti-inflammatory drug, an antineoplastic agent, an antiparasitic agent, an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a hepatotoxic agent, a prodrug, a pyrimidine synthesis inhibitor, an immunosuppressive agent, an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and a tyrosine kinase inhibitor. It is a monocarboxylic acid amide, a member of isoxazoles and a member of (trifluoromethyl)benzenes.