anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(=O)OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O CC(=O)OC[C@H]1O[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O is A branched decasaccharide derivative consisting of a backbone of five alpha-D-mannose residues linked sequentially (1->3), with the middle residue carrying a beta-D-glucuronosyl residue via a (1->2) linkage. All of the remaining four mannose residues carry beta-D-xylosyl residues also linked (1->2), while three of the chain of five mannose residues are also acetylated at O-6 as depicted in the diagram. One of a number of synthetic oligosaccharides used to create a synthetic strategy to Cryptococcus neoformans glucuronoxylomannan (GXM) capsular polysaccharide part structures. It is also related to or classified as decasaccharide derivative .
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]1([H])c2cccc(O)c2C(=O)c2c(O)cc(CO)cc12 is A C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has the role of metabolite . It has the role of laxative .  It is also related to or classified as phenols  . It is also related to or classified as C-glycosyl compound , cyclic ketone , anthracenes .
The molecule CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O is A dicarboxylic acid anion that is conjugate base of dainic acid A, arising from the deprotonation of the carboxy groups and protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is also related to or classified as dicarboxylic acid anion .
The molecule OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-D-Man having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp  .
The molecule O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(O)C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C is Luteolin 7-methyl ether 4'-rhamnoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCCCCCCCCC[C@@H](O)CC([O-])=O CCCCCCCCCCC[C@@H](O)CC([O-])=O is A (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3R)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as (3R)-3-hydroxy fatty acid anion  .
The molecule CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12 CN1c2ccccc2C(C(=O)NCCC(O)=O)c2ccccc12 is A beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has the role of hapten . It is also related to or classified as acridines , beta-alanine derivative .
The molecule [O]I(=O)(=O)=O [O]I(=O)(=O)=O is iodine tetraoxide. It is also related to or classified as inorganic radical , iodine oxide .
The molecule CCCCCCCCCCC[C@H](O)CC(O)=O CCCCCCCCCCC[C@H](O)CC(O)=O is A C14, long-chain hydroxy fatty acid and enantiomer of the biologically active (R)-3-hydroxytetradecanoic acid. Its functional parent is tetradecanoic acid . It is a conjugate acid of (S)-3-hydroxytetradecanoate . It is also related to or classified as hydroxy fatty acid , 3-hydroxy monocarboxylic acid .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C is A cholestanoid that consists of cholesterol bearing an oxo substituent at position 7. It has the role of neuroprotective agent . Its functional parent is cholesterol . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as 3beta-sterol  . It is also related to or classified as 7-oxo steroid  . It is also related to or classified as cholestanoid .
The molecule [O]I(=O)=O [O]I(=O)=O is iodine trioxide. It is also related to or classified as inorganic radical , iodine oxide .
The molecule CC(C)=CC\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O CC(C)=CC\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O is an L-proline derivative that is L-proline substituted by a carboxymethyl group at position 3 and a (2E)-6-methylhepta-2,5-dien-2-yl group at position 4. It is produced by the red algal Chondria armata. It has the role of marine metabolite . It has the role of algal metabolite . It is a conjugate acid of dainate A(1-) . It is also related to or classified as dicarboxylic acid , pyrrolidinecarboxylic acid , non-proteinogenic L-alpha-amino acid , L-proline derivative .
The molecule CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (-)-bornyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule OP(O)(O)=S OP(O)(O)=S is phosphorothioic O,O,O-acid. It is a conjugate acid of thiophosphate(2-) . It is also related to or classified as phosphorothioic acid .
The molecule Nc1c2CCCCc2nc2ccccc12 Nc1c2CCCCc2nc2ccccc12 is A member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It is also related to or classified as acridines , aromatic amine .
The molecule [H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C [H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP(O)(=O)OP(O)(O)=O)[C@@]1(C)CCCC2(C)C is A diterpenyl phosphate in which the diterpenyl fragment is specified as copal-8-ol-15-yl. It is a conjugate acid of copal-8-ol diphosphate(3-) . It is also related to or classified as labdane diterpenoid , diterpenyl phosphate .
The molecule [Na+].Cl[Ru-3](Cl)(Cl)(Cl)([N+]1=CC2=C(N1)C=CC=C2)[N+]1=CC2=C(N1)C=CC=C2 [Na+].Cl[Ru-3](Cl)(Cl)(Cl)([N+]1=CC2=C(N1)C=CC=C2)[N+]1=CC2=C(N1)C=CC=C2 is A ruthenium coordination entity that is the sodium salt of tetrachloro[bis(1H-indazole)]ruthenate(III). It is a anticancer drug in clinical development for the treatment of solid tumours. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as ruthenium coordination entity .
The molecule CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1 CC[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C(C)(C)CCC[C@]23C)C1 is A carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is also related to or classified as diterpene  . It is also related to or classified as terpenoid fundamental parent , carbotricyclic compound .
The molecule [H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C [H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CCCC2(C)C is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule O=I(=O)([O-])([O-])[O-] O=I(=O)([O-])([O-])[O-] is (SPY-5)-pentaoxoiodate(3-). It is also related to or classified as pentaoxoiodate(3-)  . It is also related to or classified as trivalent inorganic anion .
The molecule Nc1ccccc1C([O-])=O Nc1ccccc1C([O-])=O is an aminobenzoate that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as aminobenzoate .
The molecule [H][C@@]1(C\C=C(\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C [H][C@@]1(C\C=C(\C)C=C)C(=C)CC[C@]2([H])C(C)(C)CCC[C@@]12C is A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It is also related to or classified as diterpene  .
The molecule C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O C[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O is A dipeptide formed from L-lysyl and L-alanyl residues. Its functional parent is L-alanine . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .
The molecule [H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C [H][C@]1(CCC(=C)C=C)C(=C)CC[C@@]2([H])C(C)(C)CCC[C@]12C is A diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-13(16) and C-14. It is also related to or classified as diterpene  .
The molecule O=C(C1=CC=C(C=C1)C)CN2C(SC3=C2CCCC3)=[NH2+] O=C(C1=CC=C(C=C1)C)CN2C(SC3=C2CCCC3)=[NH2+] is an iminium ion that is the conjugate acid of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone resulting from the protonation of the imine group; major species at pH 7.3. It is a conjugate acid of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone . It is also related to or classified as iminium ion .
The molecule [O]P([O-])([O-])=O [O]P([O-])([O-])=O is tetraoxidophosphate(.2-). It is also related to or classified as phosphate ion , inorganic radical anion , divalent inorganic anion .
The molecule CC(C)=CC\C=C(/C)C=C CC(C)=CC\C=C(/C)C=C is A beta-ocimene that consists of octa-1,3,6-triene bearing two methyl substituents at positions 3 and 7 (the 3E-isomer). It has the role of plant metabolite . It is also related to or classified as beta-ocimene  .
The molecule S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O S(OC=1C=C2OC(C3=CC(OC)=C(O)C=C3)=CC(=O)C2=C(O)C1OC)(O)(=O)=O is 6-Hydroxyluteolin 6,3'-dimethyl ether 7-sulfate. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
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@H]1C 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@H]1C is an erythromycin cation that is the conjugate acid of erythromycin B, 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 is also related to or classified as erythromycin cation .
The molecule CCCCC\C=C/C\C=C/CCCC(=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 CCCCC\C=C/C\C=C/CCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cis,cis-tetradeca-5,8-dienoic acid. It is also related to or classified as long-chain fatty acyl-CoA  .  It is also related to or classified as 11,12-saturated fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA .
The molecule CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)CCC1=O is OPC8-CoA. It is a conjugate acid of OPC8-CoA (4-) . It is also related to or classified as organic molecule .
The molecule Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S(O)(=O)=O)n3)c2)S(O)(=O)=O)c2C(O)c3ccccc3C(O)c12)S(O)(=O)=O is an anthracene that consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2 and 4 respectively. It has the role of dye . It is a conjugate acid of Reactive Blue 5 quinol form(3-) . It is also related to or classified as arenesulfonic acid , chloro-1,3,5-triazine , diamino-1,3,5-triazine , anthracenes .
The molecule CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O CC(C)=CCc1c(O)cc(O)c2c1oc(-c1ccccc1)c(O)c2=O is A trihydroxyflavone that is  galangin substituted by a prenyl  group at position 8. It has the role of plant metabolite . Its functional parent is galangin .  It is also related to or classified as 7-hydroxyflavonol  . It is also related to or classified as trihydroxyflavone .
The molecule O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3 O1C(CCC2=C1C(O)=C(OC)C=C2)C=3C=C(OC)C(OC)=C(O)C3 is 5',8-Dihydroxy-3',4',7-trimethoxyflavan. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 is A bile acid taurine conjugate of deoxycholic acid. It has the role of human metabolite . Its functional parent is deoxycholic acid . It is a conjugate acid of taurodeoxycholate . It is also related to or classified as bile acid taurine conjugate .
The molecule Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O Nc1c(cc(Nc2ccc(c(Nc3nc(Cl)nc(Nc4cccc(c4)S([O-])(=O)=O)n3)c2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .
The molecule C[C@H]([C@@H](NC(=O)N1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C(=O)NC[C@@H]1CCC[C@H](CN)C1)C1=CNC2=C1C=CC=C2 C[C@H]([C@@H](NC(=O)N1CCC(CC1)N1C(=O)NC2=CC=CC=C12)C(=O)NC[C@@H]1CCC[C@H](CN)C1)C1=CNC2=C1C=CC=C2 is A member of the class of indoles that is (betaS)-beta-methyl-D-tryptophan in which the primary amino group undergoes formal condensation with the carboxy group of 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxylic acid and the carboxy group undegoes formal condensation with the amino group of (1R,3S)-cyclohexane-1,3-diyldimethanamine. It is a selective nonpeptidic agonist of the somatostatin subtype-2 (SST2) receptor with Ki of 0.05 nM. It has the role of somatostatin receptor agonist . It has the role of neuroprotective agent . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzimidazoles , indoles , piperidinecarboxamide , primary amino compound .
The molecule [O]P([O-])[O-] [O]P([O-])[O-] is trioxidophosphate(.2-). It is also related to or classified as dihydrogenphosphite  . It is also related to or classified as inorganic radical anion , divalent inorganic anion .
The molecule [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 [H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2 is the glycine conjugate of lithocholic acid. Its functional parent is lithocholic acid . It is a conjugate acid of glycolithocholate . It is also related to or classified as N-acylglycine  . It is also related to or classified as bile acid glycine conjugate .
The molecule CC(=C)C1CCC(C)(O)OC(=O)C1 CC(=C)C1CCC(C)(O)OC(=O)C1 is A terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is also related to or classified as monoterpenoid , terpene lactone , epsilon-lactone .
The molecule O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccccc1C(O)=O is A beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyclic acid. It has the role of metabolite . Its functional parent is salicylic acid . It is a conjugate acid of 1-salicylate O-glucuronide(1-) . It is also related to or classified as beta-D-glucosiduronic acid , benzoic acids .
The molecule NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O NCCCC[C@H](N)C(=O)N[C@@H](CC(O)=O)C(O)=O is A dipeptide formed from L-lysine and L-aspartic acid residues. It has the role of metabolite . Its functional parent is L-aspartic acid . Its functional parent is L-lysine . It is also related to or classified as dipeptide  .
The molecule [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP(O)(=O)O[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C is A tetrahydromethanopterin that is the 5-methyl derivative of 5,6,7,8-tetrahydrosarcinapterin. It is a conjugate acid of 5-methyltetrahydrosarcinapterin(4-) . It is also related to or classified as tetrahydromethanopterin .
The molecule C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O is A bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has the role of human metabolite . Its functional parent is lithocholic acid . It is a conjugate acid of 7-oxolithocholate .    It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as oxo-5beta-cholanic acid , bile acid , monohydroxy-5beta-cholanic acid .
The molecule [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C [H][C@]1([C@@H](C)Nc2ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]3O)cc2)[C@H](C)Nc2nc(N)[nH]c(=O)c2N1C is A tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5-methyltetrahydrosarcinapterin; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion , organophosphate oxoanion .
The molecule [H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC [H][C@@]12[NH+]3CC[C@]11C(Nc4cc(O)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of 16-hydroxytabersonine . It is also related to or classified as indole alkaloid cation .
The molecule C[C@@H]1CC[C@H](OC(=O)C1)C(C)C C[C@@H]1CC[C@H](OC(=O)C1)C(C)C is A 7-isopropyl-4-methyloxepan-2-one that has 4R,7S configuration. It has the role of plant metabolite .   It is also related to or classified as 7-isopropyl-4-methyloxepan-2-one  . It is also related to or classified as monoterpenoid , terpene lactone .
The molecule CC1(C)C2CC3C(C2)C13C CC1(C)C2CC3C(C2)C13C is A monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7). It is also related to or classified as monoterpene  .
The molecule C[C@H]1CN(CC(=O)NC2=CC3=C(SC4=C(C3)C=CC=C4C3=CC(=O)C=C(O3)N3CCOCC3)C=C2)C[C@@H](C)O1 C[C@H]1CN(CC(=O)NC2=CC3=C(SC4=C(C3)C=CC=C4C3=CC(=O)C=C(O3)N3CCOCC3)C=C2)C[C@@H](C)O1 is A secondary carboxamide resulting from the formal condensation of the carboxy group of [(2R,6S)-2,6-dimethylmorpholin-4-yl]acetic acid with the amino group of 2-(7-amino-9H-thioxanthen-4-yl)-6-(morpholin-4-yl)-4H-pyran-4-one. It is an ATM kinase inhibitor (IC50 = 6.3 nM). It has the role of radiosensitizing agent . It has the role of autophagy inducer . It has the role of antineoplastic agent . 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 4-pyranones , morpholines , thioxanthenes , tertiary amino compound .
The molecule CC(C)[C@H]1CC[C@H](C)CC1=O CC(C)[C@H]1CC[C@H](C)CC1=O is A menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2R,5S-stereoisomer). It is also related to or classified as menthone  .
The molecule CC(CCNC(N)=N)C(=O)C(O)=O CC(CCNC(N)=N)C(=O)C(O)=O is A 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. Its functional parent is valeric acid . It is also related to or classified as 2-oxo monocarboxylic acid  .
The molecule CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O CC1=C2/[NH2+][C@@](C)([C@@H]3N=C(\C(C)=C4/N=C(/C=C5\N=C\1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC(N)=O)[C@@H]2CCC([O-])=O is tetraanion of hydrogenobyrinic acid a,c-diamide. It is also related to or classified as precorrin carboxylic acid anion .
The molecule [H]OP([O])([O-])=O [H]OP([O])([O-])=O is hydroxidotrioxidophosphate(.1-). It is a conjugate acid of tetraoxidophosphate(.2-) . It is also related to or classified as phosphate ion , inorganic radical anion , monovalent inorganic anion .
The molecule OC[C@@H](O)C(O)(CO)CO OC[C@@H](O)C(O)(CO)CO is an apiitol that has R-configuration at the chiral centre. It is also related to or classified as apiitol  .
The molecule CC1CCC(OC(=O)C1)C(C)C CC1CCC(OC(=O)C1)C(C)C is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by methyl and isopropyl groups, respectively. It is also related to or classified as epsilon-lactone .
The molecule [H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H] [H][C@@]12CN3C(=O)CCC[C@]3([H])[C@@]([H])(C1)C(O)N1CCCC[C@@]21[H] is A quinolizidine alkaloid that is lupanine bearing a hydroxy substituent at position 17. Its functional parent is lupanine .  It is also related to or classified as hemiaminal  . It is also related to or classified as quinolizidine alkaloid .
The molecule CCCCCCCCCC\C=C\CCCCCCCC(O)=O CCCCCCCCCC\C=C\CCCCCCCC(O)=O is an icosenoic acid having a trans- double bond at position 9. It is a conjugate acid of gadelaidate . It is also related to or classified as icosenoic acid .