anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C=12C(=C(N=CN1)N[C@@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C C=12C(=C(N=CN1)N[C@@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has S configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has the role of fatty acid synthesis inhibitor . It has the role of EC 2.3.1.85 (fatty acid synthase) inhibitor . It is also related to or classified as N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine  .
The molecule CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O is an alpha-D-galactoside having a 4-methylumbelliferyl substituent at the anomeric position It has a role as a chromogenic compound. It is a member of coumarins, an alpha-D-galactoside and a monosaccharide derivative. It derives from a 4-methylumbelliferone.
The molecule CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O is an erythromycin cation that is the conjugate acid of erythromycin A, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3. It has the role of bacterial metabolite . It is a conjugate acid of erythromycin A . It is also related to or classified as erythromycin cation .
The molecule CC(C)OC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CC=NC5=CC=CC=C45)N=C2 is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine bearing quinolin-4-yl and 4-isopropyloxyphenyl substituents at positions 3 and 6 respectively. It has a role as a protein kinase inhibitor, a bone morphogenetic protein receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrazolopyrimidine and an aromatic ether.
The molecule [H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)[C@@H]2COC(C)=O [H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)[C@@H]2COC(C)=O is shizukaol D. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO is LSM-21423. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4C(=O)[O-])C)C is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.
The molecule C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O is a member of the class of chalcones that is trans-chalcone hydroxylated at C-2', -4 and -4'. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor, a biological pigment, a NMDA receptor antagonist, a GABA modulator and a metabolite. It derives from a trans-chalcone. It is a conjugate acid of an isoliquiritigenin(1-).
The molecule CCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])O is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-dodecanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-dodecanoyl-(2S)-hydroxyglycine.
The molecule CC(C(C)=O)C(O)=O CC(C(C)=O)C(O)=O is A 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group. Its functional parent is acetoacetic acid . Its functional parent is butyric acid . It is a conjugate acid of 2-methylacetoacetate . It is also related to or classified as 3-oxo monocarboxylic acid .
The molecule CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO CC=CC1=CN=C2C(=C1)C(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@H](C)CO is LSM-21442. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@](O)(C\C(C)=C\C(=O)OC)[C@@]2([H])CC2=C(CO)C(=O)O[C@]312 [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@](O)(C\C(C)=C\C(=O)OC)[C@@]2([H])CC2=C(CO)C(=O)O[C@]312 is shizukaol C. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as octadecanoyl (stearoyl). It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule C1(C(C(=NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)N)O)O C1(C(C(=NC(N1[C@@H]2O[C@H](COP(O)(=O)O)[C@H](C2)O)=O)N)O)O is A pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxy-5,6-dihydrocytosine as the nucleobase.  It is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . Its functional parent is 2'-deoxycytosine 5'-monophosphate . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside 5'-monophosphate , nucleoside monophosphate analogue .
The molecule CC1=CC(=O)C2CC1C2(C)C is a carbobicyclic compound that is bicyclo[3.1.1]heptane which is substituted by an oxo group at position 2 and by methyl groups at positions 4, 6 and 6, and which contains a double bond between positions 3 and 4. It is a carbobicyclic compound, a cyclic ketone and an enone.
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O is shizukaol B. It has the role of metabolite . It is also related to or classified as triterpenoid  .
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)[C@H](O)Cc1ccccc1 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)[C@H](O)Cc1ccccc1 is an acyl-CoA having (R)-phenyllactoyl as the S-acyl group. Its functional parent is coenzyme A . It is a conjugate acid of (R)-phenyllactoyl-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-heptadecanoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphoserine.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.
The molecule OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has the role of fundamental metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)N)[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO is A member of the class of chitobioses consisting of N-acetyl-D-glucosamine having a beta-D-glucosaminyl residue attached at the 4-position. It is also related to or classified as chitobioses  .
The molecule [H][C@@]12C[C@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(C)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)C2=C [H][C@@]12C[C@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(C)C(=O)O[C@]33[C@@]1([H])CC1=C4[C@]3([H])\C(C(=O)[C@H](O)[C@@]4(C)[C@]3([H])C[C@]13[H])=C(/C)C(=O)OC)C2=C is shizukaol A. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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 C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O is the ring-opened aldehydo-form of D-galactose 6-phosphate. It has a role as a metabolite. It derives from an aldehydo-D-galactose. It is a conjugate acid of an aldehydo-D-galactose 6-phosphate(2-).
The molecule COC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-] is a carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a 4-nitrobenzyl group.
The molecule [H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@@]33C4=C5[C@@](C)([C@@H](O)C(=O)C\4=C(\C)C(=O)OC)[C@]4([H])C[C@]4([H])[C@]5(C[C@@]13[H])OO)[C@]2(O)COC(=O)C(\C)=C\C [H][C@]12C[C@@]1([H])[C@@]1(C)[C@@]([H])(CC3=C(CO)C(=O)O[C@@]33C4=C5[C@@](C)([C@@H](O)C(=O)C\4=C(\C)C(=O)OC)[C@]4([H])C[C@]4([H])[C@]5(C[C@@]13[H])OO)[C@]2(O)COC(=O)C(\C)=C\C is chlorajaponilide E, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@H]1O is dianion of GDP-6-deoxy-alpha-D-talose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule CCCCCCCCCCCCCC[C@H](C(=O)[O-])O is the R-enantiomer of 2-hydroxyhexadecanoate. It is a 2-hydroxyhexadecanoate and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (S)-2-hydroxyhexadecanoate.
The molecule C1(C(C(NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)=O)(N)C)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O C1(C(C(NC(N1[C@H]2C[C@@H]([C@H](O2)COP(O)(=O)O)O)=O)=O)(N)C)C3N4C(N(C4=C3)[C@@H]5O[C@@H]([C@H](C5)O)COP(O)(=O)O)=O is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as azabicycloalkane , pyrimidone , aminopyrimidine .
The molecule CC\\1=NC(S/C1=C/COP(=O)([O-])[O-])C(=O)[O-] is trianion of 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole arising from deprotonation of carboxylic acid and phosphate functions. It is a conjugate base of a 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole.
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=C(C=C3)OC 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=C(C=C3)OC is N-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O [H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(OC)OC(=O)C(C)=C3C3=C1[C@]2(O)C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O is chlorajaponilide D. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O OCC1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O is the five-membered ring form of D-fructose 6-phosphate. It is a conjugate acid of D-fructofuranose 6-phosphate(2-) . It is also related to or classified as D-fructose 6-phosphate .
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=C(ON=C3C)C 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=C(ON=C3C)C is N-[[(3R,9R,10R)-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,3,5-trimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(C)OC(=O)NC(CC1=CC=C(C=C1)N)C(=O)OC is a phenylalanine derivative that is methyl 4-aminophenylalaninate substituted by a tert-butoxycarbonyl on the alpha-Nitrogen atom. It is a carbamate ester, an alpha-amino acid ester and a phenylalanine derivative. It derives from a phenylalanine and a tert-butanol.
The molecule CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite, a PPARalpha agonist, a PPARgamma agonist, an anti-inflammatory agent and an antineoplastic agent. It is an oxodocosahexaenoic acid and an enone. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate.
The molecule CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)COP(O)(=O)O)[C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O CC1=CN(C(=O)NC1C=2N(C(=O)N=C(N)C2O)[C@@H]3O[C@@H]([C@H](C3)O)COP(O)(=O)O)[C@@H]4O[C@@H]([C@H](C4)O)COP(O)(=O)O is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as ring assembly , pyrimidone , aminopyrimidine .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@@H]1OC)C)C)C is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@](O)(COC(=O)\C=C(/C)CO)[C@]2([H])CC2=C(COC(=O)CCC(=O)OC)C(=O)O[C@]312 [H][C@]12C[C@@]1([H])[C@]1(C)[C@@H](O)C(=O)\C(=C(\C)C(=O)OC)[C@@]3([H])C1=C2C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@](O)(COC(=O)\C=C(/C)CO)[C@]2([H])CC2=C(COC(=O)CCC(=O)OC)C(=O)O[C@]312 is chlorajaponilide C. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)Br)O[C@H]1CN(C)C(=O)C3=CN=CC=C3)[C@@H](C)CO is N-[[(4S,5R)-8-bromo-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CN=CN8)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C is a synthetic 36-amino acid peptide consisting of N-acetyltyrosyl, threonyl, seryl, leucyl, isoleucyl, histidyl, seryl, leucyl, isoleucyl, alpha-glutamyl, alpha-glutamyl, seryl, glutaminyl, asparaginyl, glutaminyl, glutaminyl, alpha-glutamyl, lysyl, asparaginyl, alpha-glutamyl, alpha-glutamyl, alpha-glutamyl, leucyl, leucyl, alpha-glutamyl, leucyl, alpha-aspartyl, lysyl, tryptophyl, alanyl, seryl, leucyl, tryptophyl, asparaginyl, tryptophyl, and phenylalaninamide residues joined in sequence. An HIV fusion inhibitor, it was the first of a novel class of antiretroviral drugs used in combination therapy for the treatment of HIV-1 infection. It interferes with entry of HIV into cells by binding to the gp41 sub-unit of the viral envelope glycoprotein, so inhibiting fusion of viral and cellular membranes. It has a role as a HIV fusion inhibitor.
The molecule C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C is an ergostanoid that is (22E)-ergosta-4,6,8(14),22-tetraene substituted by an oxo group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is an ergostanoid and a 3-oxo-Delta(4) steroid.
The molecule [H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(O)OC(=O)C(C)=C3[C@@]3([H])[C@]1(O)C2=C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O [H][C@]12C[C@@]1([H])[C@]1(C)C(=O)[C@@]3(O)OC(=O)C(C)=C3[C@@]3([H])[C@]1(O)C2=C[C@@]1([H])[C@@]2(C)[C@]4([H])C[C@]4([H])[C@@]4(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC5=C(C[C@]24[H])[C@@]31OC5=O is chlorajaponilide B, (rel)-. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule O(C[C@H]1O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H](C3)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O O(C[C@H]1O[C@H](C[C@@H]1O)N2C(=O)N=C(N)C=C2)P(O[C@@H]3[C@H](O[C@H](C3)N4C(=O)N=C(N)C=C4)COP(=O)(O)O)(=O)O is A 5'-phospho-(3'->5')-dinucleotide composed from two dCMP residues. It has the role of Mycoplasma genitalium metabolite . It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide .
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)C(=O)C3=CC=CC=C3 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)C(=O)C3=CC=CC=C3 is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)NC(=O)C)O is a 1-O-acyl-N-acylsphingosine in which the N- and O-acyl groups are specified as acetyl and oleoyl respectively. It derives from a N-acetylsphingosine and an oleic acid.
The molecule C=1N=C(N=C(C1)O)N C=1N=C(N=C(C1)O)N is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is also related to or classified as pyrimidine nucleobase  . It is also related to or classified as pyrimidone , aminopyrimidine .
The molecule CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C is a member of the class of 7-hydroxyisoflavones that is isoflavone with hydroxy groups at C-7 and C-3' positions and a 2,2-dimethylpyran ring fused to ring B across positions C-4' and C-5'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger.
The molecule [H][C@]12OC(=O)C(C)=C1[C@@]1([H])[C@]3(O)C(=C[C@@]4([H])[C@@]5(C)[C@]6([H])C[C@]6([H])[C@@]6(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC7=C(C[C@]56[H])[C@@]14OC7=O)[C@@]1([H])C[C@@]1([H])[C@]3(C)C2=O [H][C@]12OC(=O)C(C)=C1[C@@]1([H])[C@]3(O)C(=C[C@@]4([H])[C@@]5(C)[C@]6([H])C[C@]6([H])[C@@]6(O)COC(=O)\C=C(C)\COC(=O)CCC(=O)OCC7=C(C[C@]56[H])[C@@]14OC7=O)[C@@]1([H])C[C@@]1([H])[C@]3(C)C2=O is chlorajaponilide A. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule C1(C(C(=NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)N)O)O C1(C(C(=NC(N1[C@@H]2O[C@H](CO)[C@H](C2)O)=O)N)O)O is A nucleoside analogue that is the 5,6-dihydroxy-5,6-dihydro derivative of cytidine. It is a metabolite produced by the bacterium Mycoplasma genitalium. It has the role of Mycoplasma genitalium metabolite . Its functional parent is cytosine . It is also related to or classified as nucleoside analogue .
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-[(3R,9S,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)C(=O)N is a dipeptide composed of L-asparagine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-serine.
The molecule CC1=C(C(CCC1)(C)C)C=O is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.
The molecule [H][C@@]12C[C@@H](O)C(=C)[C@H](CCc3ccoc3)[C@@]1(C)CCC[C@]2(C)C(O)=O [H][C@@]12C[C@@H](O)C(=C)[C@H](CCc3ccoc3)[C@@]1(C)CCC[C@]2(C)C(O)=O is 7alpha-hydroxylambertianic acid. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule OC(=O)\C=C/c1ccccc1O OC(=O)\C=C/c1ccccc1O is the cis-isomer of 2-coumaric acid. It is a conjugate acid of cis-2-coumarate . It is also related to or classified as 2-coumaric acid  .
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)C(C)(C)O)O is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyisobutanoic acid. It is a conjugate acid of a 2-hydroxyisobutanoyl-CoA(4-).
The molecule C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)[O-])S(=O)(=O)[O-])O is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid.
The molecule [C@@H]1(N2C(NC(=O)C(C2)C)=O)O[C@H](CO)[C@H](C1)O [C@@H]1(N2C(NC(=O)C(C2)C)=O)O[C@H](CO)[C@H](C1)O is A pyrimidine 2'-deoxyribonucleoside having dihydrothymine as the nucleobase. It has the role of Mycoplasma genitalium metabolite . Its functional parent is thymidine . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside .