anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COc1cc(cc(OC)c1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1 COc1cc(cc(OC)c1OC)[C@H]1O[C@H]([C@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1 is rel-(7S,8S,7'R,8'R)-3,3',4,4',5,5'-hexamethoxy-7.O.7',8.8'-lignan. It has the role of metabolite . It is also related to or classified as lignan  .
The molecule COC1=CC=CC=C1I is an organoiodine compound that is iodobenzene substituted by methoxy group at psotion 2. It is an aromatic ether and an organoiodine compound.
The molecule CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)[C@H]1C/C=C\\CCO is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-12-hydroxy-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide, a homoallylic alcohol and a primary alcohol. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucinate.
The molecule COc1cc(cc2OCOc12)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1 COc1cc(cc2OCOc12)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1 is rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylene-dioxy-5,5'-dimethoxy-7,7'-epoxylignan. It has the role of metabolite . It is also related to or classified as lignan  .
The molecule CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC is a dihydropyridine, a methyl ester and a C-nitro compound. It has a role as a calcium channel blocker, a vasodilator agent, a tocolytic agent and a human metabolite.
The molecule COc1cc(cc(OC)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1 COc1cc(cc(OC)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1 is rel-(7R,8R,7'R,8'R)-3',4'-methylenedioxy-3,4,5,5'-tetramethoxy-7,7'-epoxylignan. It has the role of metabolite . It is also related to or classified as lignan  .
The molecule COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)O)O is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a myricetin.
The molecule S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C S([C@@]12N(C(=O)[C@]3(OC=4C=CC=CC4C3)NC1=O)[C@@H]5[C@@H](O)C=CC=C5C2)C is Spirobrocazine A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(C(=O)CCC1(C)C)CO is a retinoid anion that is the conjugate base of all-trans-4-oxo-18-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4-oxo-18-hydroxyretinoic acid.
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C [H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C is 6beta-hydroxystigmast-4-en-3-one. It has the role of metabolite . It is also related to or classified as steroid  .
The molecule CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 2,4,6,8-tetrahydroxytricosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a metabolite and a plant metabolite. It is a pentol and a member of 2-pyranones.
The molecule COc1cc(cc(OC)c1OC)[C@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)C(C)=O COc1cc(cc(OC)c1OC)[C@H](OC(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)C(C)=O is tsangin C. It has the role of metabolite . It is also related to or classified as trihydroxybenzoic acid .
The molecule CC(C(=O)CCCCCC(=O)[O-])N is a 7-oxo monocarboxylic acid anion. It derives from a nonanoate. It is a conjugate base of an 8-amino-7-oxononanoic acid.
The molecule CC1=C(C=C(C(=C1C)C(=O)O)O)[O-] is a dihydroxybenzoate that is the conjugate base of 5-methylorsellinic acid, obtained by the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a 5-methylorsellinic acid.
The molecule Cl.C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F Cl.C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F is the hydrochloride salt of midazolam. It has the role of anxiolytic drug . It has the role of central nervous system depressant . It has the role of antineoplastic agent . It has the role of anticonvulsant . It has the role of sedative . It has the role of general anaesthetic . It has the role of muscle relaxant . It has the role of apoptosis inducer . It has the role of GABAA receptor agonist . It is also related to or classified as imidazobenzodiazepine , hydrochloride .
The molecule Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1 Cc1ncc(COP(O)(=O)OP(O)(O)=O)c(N)n1 is an  aminopyrimidine that is pyrimidin-4-amine substituted by a methyl group at position 2 and a diphosphooxymethyl group at position 5. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-) . It is also related to or classified as aminopyrimidine , alkyl diphosphate .
The molecule C1=NNC(=N1)CC(C(=O)O)N is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens is replaced by a 1,2,4-triazol-3-yl group. It is a member of triazoles and a non-proteinogenic alpha-amino acid.
The molecule COc1cc(cc(O)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1 COc1cc(cc(O)c1OC)[C@@H]1O[C@H]([C@H](C)[C@H]1C)c1cc(OC)c2OCOc2c1 is beilschminol A, rel-. It has the role of metabolite . It is also related to or classified as lignan  .
The molecule Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1 Cc1ccc(N(CC(O)=O)CC(O)=O)c(OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)-c2c3cc(Cl)c(O)cc3oc3cc(=O)c(Cl)cc23)c1 is Fluo-3. It has the role of fluorochrome . It is also related to or classified as xanthene dye .
The molecule CCCCC/C=C\\[C@@H](/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O is a 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HETE(1-).
The molecule [H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(=O)NCC(C)C [H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(=O)NCC(C)C is endiandramide B, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule CC(C(C)=O)C(=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)n1cnc2c(N)ncnc12 CC(C(C)=O)C(=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)n1cnc2c(N)ncnc12 is A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylacetoacetic acid. It has the role of mouse metabolite . Its functional parent is butyryl-CoA . It is a conjugate acid of 2-methylacetoacetyl-CoA(4-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .
The molecule C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC=3OC=CC3)Cl C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC=3OC=CC3)Cl is 4-Thiazolidinone, 2-(2,6-dichlorophenyl)-3-(2-furanylmethyl)-. It has the role of anticoronaviral agent . It is also related to or classified as dichlorobenzene  .
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[N+](C)(C)C)O is a triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of N,N,N-trimethylglycyl-CoA; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a N,N,N-trimethylglycyl-CoA.
The molecule [H][C@@]12C[C@@]3([H])[C@H](CCCCCc4ccc5OCOc5c4)[C@]4([H])[C@@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2\C=C\C(O)=O [H][C@@]12C[C@@]3([H])[C@H](CCCCCc4ccc5OCOc5c4)[C@]4([H])[C@@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2\C=C\C(O)=O is endiandric acid L, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule C(=C/C(=C(\\C(=O)[O-])/N)/C(=O)[O-])\\C=O is an oxo dicarboxylate and an alpha-amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).
The molecule [H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(O)=O [H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])[C@]([H])(C=C[C@@]1([H])[C@@]34[H])[C@@H]2C(O)=O is endiandric acid K, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule CC=C(C)C(=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)n1cnc2c(N)ncnc12 CC=C(C)C(=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)n1cnc2c(N)ncnc12 is tetraanion of 2-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate groups. It is also related to or classified as acyl-CoA(4-)  .
The molecule [H]C(C)=C(C)C(O)=O [H]C(C)=C(C)C(O)=O is A branched-chain fatty acid consisting of 2-butenoic acid having a methyl group at position 2. It has the role of metabolite . Its functional parent is 2-butenoic acid .  It is also related to or classified as short-chain fatty acid  . It is also related to or classified as monounsaturated fatty acid , methyl-branched fatty acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[NH3+] is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA.
The molecule [H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(=O)NCC(C)C)[C@]2([H])[C@@]34[H] [H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(=O)NCC(C)C)[C@]2([H])[C@@]34[H] is endiandramide A. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule [H]C(=O)C(C)CC [H]C(=O)C(C)CC is A methylbutanal in which the methyl substituent is at position 2. It has the role of volatile oil component . It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite .  It is also related to or classified as 2-methyl-branched fatty aldehyde  . It is also related to or classified as methylbutanal .
The molecule CC1=C[C@H]2C3=C(C=CC(=C3)O)O[C@@]4(C1)[C@@]2(C(=O)C=CC4=O)CC=C(C)C is an organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity. It has a role as a metabolite and an antidote. It is an organic heterotetracyclic compound, a cyclic ketone, a cyclic ether and a member of phenols.
The molecule [H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H] [H][C@]12C[C@@]3([H])[C@H](Cc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H] is tsangibeilin B, rel-. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule CSc1nc(N)nc(NC(C)(C)C)n1 CSc1nc(N)nc(NC(C)(C)C)n1 is A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. It has the role of antifouling biocide . It has the role of marine xenobiotic metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as diamino-1,3,5-triazine .
The molecule CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is methyl 13-sophorosyloxydocosanoate. It is also related to or classified as sophoroside  . It is also related to or classified as methyl ester  . It is also related to or classified as sophorolipid .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O is a member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-).
The molecule [H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H] [H][C@]12C[C@@]3([H])[C@H](CCCc4ccc5OCOc5c4)[C@@]4([H])C=C[C@@]([H])([C@@H](C=C1)C(O)=O)[C@]2([H])[C@@]34[H] is tsangibeilin A, rac-. It has the role of metabolite . It is also related to or classified as benzodioxoles .
The molecule [O-]C(=O)CCCC([O-])=O [O-]C(=O)CCCC([O-])=O is A dicarboxylic acid dianion obtained by deprotonation of both the carboxy groups of glutaric acid. It has the role of human metabolite .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as glutarate .
The molecule C1CC([NH2+]C1)C(=O)O is an alpha-amino-acid cation that is the conjugate acid of proline, arising from protonation of the amino group. It is a conjugate acid of a proline.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C is Operculinoside D. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule CC(N)COc1c(C)cccc1C CC(N)COc1c(C)cccc1C is an aromatic ether which is 2,6-dimethylphenyl ether of 2-aminopropan-1-ol. It has the role of anti-arrhythmia drug . It is also related to or classified as aromatic ether , primary amino compound .
The molecule CC/C=C\\CC(/C=C/C=C\\C=C\\C=C\\C1C(O1)CCCCCC(=O)[O-])O is a docosanoid anion that is the conjugate base of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoic acid.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@H](O2)C(C)(C)O)C1(C)C is Operculinoside C. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2 O1C2=C(O[C@](C=3NCCN3)(C1)[H])C=CC=C2 is an idazoxan that has R configuration. It is also related to or classified as idazoxan  .
The molecule C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N is an amino cyclitol that is scyllo-inosamine in which the 2-hydroxy group is substituted by hydrogen. It derives from a scyllo-inositol. It is a conjugate base of a 2-deoxy-scyllo-inosamine(1+).
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O2)C(C)C)C1(C)C [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)(O2)C(C)C)C1(C)C is Operculinoside B. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)[O-] is a gibberellin carboxylic acid anion that is the conjugate base of gibberellin A34, obtained by deprotonation of the carboxy group. It is a conjugate base of a gibberellin A34.
The molecule [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO)(O2)C(C)C)C1(C)C [H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([H])[C@]([H])([C@H](O)C[C@@]32C)[C@]2(C)CC[C@](CO)(O2)C(C)C)C1(C)C is Operculinoside A. It has the role of metabolite . It is also related to or classified as triterpenoid saponin .
The molecule OC(C([O-])=O)C([O-])=O OC(C([O-])=O)C([O-])=O is hydroxymalonate(2-). Its functional parent is malonate(2-) .  It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as hydroxymalonate .
The molecule C1=CC=C(C=C1)[C@@H](C(=O)C(=O)[O-])O is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.
The molecule CC(C)CCCCCC(=O)O is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.
The molecule [H][C@]1(CC[C@@H](C)c2c(O)cc(C)cc12)[C@@H](C)CCC=C(C)C [H][C@]1(CC[C@@H](C)c2c(O)cc(C)cc12)[C@@H](C)CCC=C(C)C is Leubethanol. It has the role of metabolite . It is also related to or classified as diterpenoid  .
The molecule C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+] is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).
The molecule CCN(CC)CC(=O)NC1=C(C=CC=C1C)C is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has a role as a local anaesthetic, an anti-arrhythmia drug, an environmental contaminant, a xenobiotic and a drug allergen. It is a monocarboxylic acid amide, a tertiary amino compound and a member of benzenes. It derives from a glycinamide.
The molecule O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 is A   proanthocyanidin isolated from the bark of Cinnamomum cassia. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .
The molecule Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12 Cc1ccccc1N1CCN(CC1)CCc1nnc2CCCCn12 is dapiprazole. It has the role of antipsychotic agent . It has the role of alpha-adrenergic antagonist . It has the role of miotic . It has the role of ophthalmology drug . It is also related to or classified as pyridines , N-alkylpiperazine , N-arylpiperazine .
The molecule CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3) and (1->6). It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino sugar , amino trisaccharide .
The molecule [N-]=O [N-]=O is an inorganic anion resulting from the addition of an electron to nitric oxide. It is also related to or classified as nitrogen oxide , monovalent inorganic anion .
The molecule CC(C)(C=C)[C@]12C=C(C(=O)N\\3[C@@]1(NC(=O)/C3=C\\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC is an indole alkaloid with a heterotetracyclic skeleton isolated from Penicillium oxalicum and has been shown to exhibit cytotoxic activity. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an enol ether, a member of imidazoles, a lactam, an organic heterotetracyclic compound and an indole alkaloid.
The molecule O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)c([C@@H]3[C@@H](O)[C@H](Oc5cc(O)cc(O)c35)c3ccc(O)c(O)c3)c3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 is A  proanthocyanidin  found in Cinnamomum cassia and Parameria laevigata. It has the role of cyclooxygenase 2 inhibitor . It has the role of plant metabolite . It is also related to or classified as proanthocyanidin .