anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC is Adenolin A. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid.
The molecule N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O)C(O)=O is A phytochelatin that is a pentapeptide consisting of 2 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is also related to or classified as pentapeptide , phytochelatin .
The molecule [H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC [H][C@]12C[C@@H](O)[C@@]3([H])[C@]45CCC[C@@](C)(COC(C)=O)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC is Adenolin C. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CC(=O)NCCO is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.
The molecule CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C=CC CCNC[C@@H]1[C@@H]([C@@H](N1C2=NC(=C(S2)C)C)CO)C3=CC=C(C=C3)C=CC is LSM-41223. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1(C(=C(NC(N1)=O)N)N)=O C1(C(=C(NC(N1)=O)N)N)=O is an aminouracil in which the ring hydrogens at positions 5 and 6 on uracil have been replaced by amino groups.  It is also related to or classified as diamine  . It is also related to or classified as aminouracil , pyrimidone .
The molecule [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)[C@@H]2COC is Adenolin D. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C is a carbotricyclic compound that is pleuromutilin in which the hydroxyacetate group is replaced by a 2-{[2-(diethylamino)ethyl]sulfanyl}acetate group. An antibacterial drug, tiamulin is used in veterinary medicine (generally as its hydrogen fumarate salt) for the treatment of swine dysentery caused by Serpulina hyodysenteriae. It has a role as an antibacterial drug. It is a carbotricyclic compound, a carboxylic ester, a cyclic ketone, a tertiary amino compound, a secondary alcohol, an organic sulfide, a tetracyclic diterpenoid and a semisynthetic derivative. It derives from a Pleuromutilin.
The molecule CC1=CC=CC(=C1)C1=CC2=C(OC=C2C2=CC(C3CCCC3)=C(C=C2)C(O)=O)N=C1 CC1=CC=CC(=C1)C1=CC2=C(OC=C2C2=CC(C3CCCC3)=C(C=C2)C(O)=O)N=C1 is A member of the class of furopyridines that is furo[2,3-b]pyridine substituted by a 4-carboxy-3-cyclopentylphenyl group at position 3 and by a 3-methylphenyl group at position 5. It is an inhibitor of CAMKK2 kinase (IC50 = 30nM). It has the role of EC 2.7.11.17 (Ca(2+)/calmodulin-dependent protein kinase) inhibitor . It is also related to or classified as benzoic acids , cyclopentanes , monocarboxylic acid , toluenes , furopyridine , biaryl .
The molecule [H][C@]12C[C@@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])[C@@](C)(CC[C@@H]5O)COC(C)=O)[C@]3(C1)C(=O)C2=C [H][C@]12C[C@@H](O)[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])[C@@](C)(CC[C@@H]5O)COC(C)=O)[C@]3(C1)C(=O)C2=C is Adenolin B. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-).
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid derivative anion .
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(=O)C4=CC=CC=C4 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(=O)C4=CC=CC=C4 is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-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 [H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)OC5O[C@@H]1[C@@]34C(=O)C2=C is Xerophilusin B. It has the role of metabolite . It is also related to or classified as dioxanes .
The molecule C[C@H]1C[NH2+]CCC2=C1C=C(C=C2)Cl is an organic cation that is the conjugate base of lorcaserin, obtained by protonation of the endoc yclic amino group. It has a role as a serotonergic agonist. It is an organic cation and an ammonium ion derivative.
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O is A UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has the role of human metabolite . It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosamine(2-) . It is also related to or classified as UDP-N-acetyl-D-galactosamine  .
The molecule C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-])O is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A14.
The molecule [H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@]45[C@@H](O)CCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C is Ponicidin. It has the role of metabolite . It is also related to or classified as dioxanes .
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]([C@@H](O[C@@H]2C(=O)O)O)O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C=C(O5)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O is a heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is a heparin pentasaccharide, an amino pentasaccharide and an oligosaccharide sulfate.
The molecule CCC(=O)NC1=CC(NC2=NC3=C(C=NN3C(NC3CC3)=C2)C#N)=CC=C1C CCC(=O)NC1=CC(NC2=NC3=C(C=NN3C(NC3CC3)=C2)C#N)=CC=C1C is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, (4-methyl-3-propanamidophenyl)nitrilo and cyclopropylnitrilo groups, respectively. It is a potent and selective chemical probe for the pleiotropic kinase CK2. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as nitrile  . It is also related to or classified as pyrazolopyrimidine , substituted aniline , secondary amino compound , cyclopropanes .
The molecule [H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C [H][C@]12C[C@H](O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@]4(O)O[C@]5([H])O[C@]1([H])[C@@]34C(=O)C2=C is Macrocalin B. It has the role of metabolite . It is also related to or classified as dioxanes .
The molecule C1=CC(=CC=C1N)S(=O)(=O)NCCCC(=O)O is a sulfonamide consisting of butanoic acid with a 4-aminobenzenesulfonamido group at its 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.
The molecule [Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O [Mg++].[O-][N+]([O-])=O.[O-][N+]([O-])=O is the inorganic nitrate salt of magnesium. It has the role of fertilizer . It is also related to or classified as magnesium salt , inorganic nitrate salt .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5 is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)[C@H]2COC [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)[C@H]2COC is Lasiokaurinin. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O is an L-tyrosine derivative obtained by replacement of one of the amino hydrogen by a hydroxy group. It is a N-hydroxy-alpha-amino-acid and a L-tyrosine derivative. It is a conjugate acid of a N-hydroxy-L-tyrosinate.
The molecule [Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O [Li+].[Li+].[Li+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O is A lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It is also related to or classified as lithium salt .
The molecule CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2 CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2 is (4S,7S)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC[C@@]3([H])[C@@]45C(O)O[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@@]45C(O)O[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C is Xerophilusin J. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C([C@H]([C@@H]([C@H](C=O)O)O)O)C(=O)[O-] is conjugate base of 5-deoxy-D-glucuronic acid. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a 5-deoxy-D-glucuronic acid.
The molecule [K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O [K+].[K+].[K+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O is the anhydrous form of the tripotassium salt of citric acid. It has the role of diuretic . It is also related to or classified as potassium salt .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(\C(=C\CCC)\C)=O)=O)=O)O)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)([C@H](C(NCCC(NCCSC(\C(=C\CCC)\C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A (2E)-2-methylhexenoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2E)-2-methylhexenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2-methylhexenoyl-CoA(4-)  .
The molecule C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC(C(C)(C)O)O is a tetracyclic triterpenoid that is dammar-20-ene substituted by hydroxy groups at positions 24 and 25 and an oxo group at position 3. It has been isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a diol, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a dammarane.
The molecule [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C [H][C@]12C[C@@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5)[C@]3(C1)C(=O)C2=C is Longikaurin E. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C1=CC=C(C=C1)CSC2=NC=NC3=C2C=CS3 is a thienopyrimidine that is thieno[2,3-d]pyrimidine which is substituted at position 4 by a benzylsulfanediyl group. It is a thienopyrimidine, an aryl sulfide and a member of benzenes.
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4 is N-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C is Effusanin B. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule OS(=O)(=S)O is a thiosulfuric acid. It has a role as a mouse metabolite. It is a conjugate acid of a hydroxidodioxidosulfidosulfate(1-). It is a tautomer of a sulfurothioic O-acid.
The molecule CC(=O)N(C)C[C@H]1[C@@H]([C@@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4 CC(=O)N(C)C[C@H]1[C@@H]([C@@H](N1CC2CC2)CO)C3=CC=C(C=C3)C4=CCCCC4 is N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(cyclopropylmethyl)-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC=C1)O)O is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has a role as an allergen.
The molecule [H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@]3([C@@H]1O)C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@@](O)(OC5=O)[C@]3([C@@H]1O)C(=O)C2=C is Xerophilusin N. It has the role of metabolite . It is also related to or classified as diterpene lactone .
The molecule C1=CC=C2C(=C1)C(=CN2)CC[NH3+] is an ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and a plant metabolite. It is a conjugate acid of a tryptamine.
The molecule [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C [H][C@]12CC[C@@]3([H])[C@@]45CO[C@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C is Lasiokaurin. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CCOC(=O)CCSC is a carboxylic ester obtained by the formal condensation of the carboxy group of 3-(methylthio)propionic acid with ethanol. It has a role as a metabolite. It is a carboxylic ester and an organosulfur compound. It derives from a 3-(methylthio)propionic acid.
The molecule C[C@H](C[N+]1=CNC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3 is an organic cation obtained by protonation of the exocyclic amino group of tenofovir alafenamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tenofovir alafenamide.
The molecule [H][C@@]12CC[C@]3([H])[C@]([C@H](O)C1=C)([C@@H]2O)[C@@]1(O)OC(=O)[C@]32[C@H](CCC(C)(C)[C@@]2([H])[C@@H]1O)OC(C)=O [H][C@@]12CC[C@]3([H])[C@]([C@H](O)C1=C)([C@@H]2O)[C@@]1(O)OC(=O)[C@]32[C@H](CCC(C)(C)[C@@]2([H])[C@@H]1O)OC(C)=O is Isoadenolin L. It has the role of metabolite . It is also related to or classified as diterpene lactone .
The molecule CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite.
The molecule S1S[C@@]23N([C@@H]4[C@@H](O)C=CC([C@@H]4C2)=O)C([C@@]15N([C@@H]6[C@H](O)C=CC([C@@H]6C5)=O)C3=O)=O S1S[C@@]23N([C@@H]4[C@@H](O)C=CC([C@@H]4C2)=O)C([C@@]15N([C@@H]6[C@H](O)C=CC([C@@H]6C5)=O)C3=O)=O is Epicorazine A.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .
The molecule C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.
The molecule [H][C@]12C[C@@]3([C@H](O)C1=C)C(=C[C@@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@]1([H])C(C)(C)CC[C@@H]2OC(C)=O [H][C@]12C[C@@]3([C@H](O)C1=C)C(=C[C@@H]2O)[C@@]12CO[C@@]3(O)[C@@H](O)[C@]1([H])C(C)(C)CC[C@@H]2OC(C)=O is Isoadenolin K. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C is a dolichyl diphosphooligosaccharide intermediate involved in post-translational modification of proteins. It is a dolichyl diphosphooligosaccharide and a glucosamine oligosaccharide.
The molecule CC(C)N(C[C@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C CC(C)N(C[C@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C is 2-(dimethylamino)-N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(O)=O is A dipeptide formed from L-phenylalanine and L-methionine residues. It has the role of metabolite . It is also related to or classified as dipeptide  .
The molecule [H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C [H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3([C@@H]1O)C(=O)C2=C is Isoadenolin J. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O.Cl is a hydrochloride obtained by reaction of (R,S,S,S)-nebivolol with one equivalent of hydrochloric acid. It contains a (R,S,S,S)-nebivolol(1+). It is an enantiomer of a (S,R,R,R)-nebivolol hydrochloride.
The molecule CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4 CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CN=CC=C4 is (6R,7S,8S)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCCCCCCCCC[C@H](C[NH3+])O is a cationic sphingoid obtained by the protonation of the amino group of 1-deoxymethylsphinganine. It is a cationic sphingoid and a Deoxymethylsphingoid base. It is a conjugate acid of a 1-deoxymethylsphinganine.
The molecule [H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C [H][C@]12CC=C3[C@@]45CO[C@@](O)([C@@H](O)[C@]4([H])C(C)(C)CC[C@@H]5OC(C)=O)[C@]3(C1)C(=O)C2=C is Isoadenolin I, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)[O-] is a docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid.
The molecule CCc1ccc(cc1)C(=O)c1cccs1 CCc1ccc(cc1)C(=O)c1cccs1 is A thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has the role of epitope . It is also related to or classified as thiophenes , aromatic ketone .
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CC)=C)=O)=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(C(CC)=C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) that is the tetraanion of An acyl-CoA(4-) that is the tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .
The molecule [H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C)OC(C)=O [H][C@]12CC[C@@]3([H])[C@]45[C@H](CCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@H]5OC)[C@]3([C@@H]1O)C(=O)C2=C)OC(C)=O is Isoadenolin H. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNCC(=O)O)COP(=O)(O)O)O is a pyrimidine ribonucleoside 5'-monophosphate that is the 5-carboxymethylaminomethyl-2'-O-methyl derivative of uridine 5'-monophosphate. It is a glycine derivative and a pyrimidine ribonucleoside 5'-monophosphate. It derives from a uridine 5'-monophosphate.
The molecule C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1 is a dipeptide formed from L-proline and L-alanine residues. It has a role as a metabolite. It is a tautomer of a Pro-Ala zwitterion.
The molecule CCc1ccc(s1)C(=O)c1ccccc1 CCc1ccc(s1)C(=O)c1ccccc1 is A thiophene substituted at C-2 by benzoyl and at C-4 by an ethyl group. It has the role of photosensitizing agent . It has the role of epitope . It is also related to or classified as thiophenes , aromatic ketone .
The molecule [H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O [H][C@@]12C[C@H](OC(C)=O)[C@@]3([H])[C@]45CCCC(C)(C)[C@@]4([H])[C@H](O)[C@](O)(O[C@@H]5OC)[C@@]3([C@H](O)C1=C)[C@@H]2O is Isoadenolin G, (rel)-. It has the role of metabolite . It is also related to or classified as kaurane diterpenoid .
The molecule CC1=CC(=CC(=C1O)C/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C)O is a member of the class of hydroquinones that is 2-methylbenzene-1,4-diol substituted by a phytyl group at position 6. It is a member of hydroquinones and a dihydroxytoluene.