anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O is flutamide. It has the role of androgen antagonist . It has the role of antineoplastic agent . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as (trifluoromethyl)benzenes .
The molecule C1=NC(=C(N1)C(=O)N)N is an aminoimidazole in which the amino group is at C-5 with a carboxamido group at C-4. It has a role as a mouse metabolite. It is an aminoimidazole and a monocarboxylic acid amide.
The molecule CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C CC(\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C is A  carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has the role of cofactor . It has the role of animal metabolite . It has the role of marine metabolite . It has the role of bacterial metabolite . It is also related to or classified as carotenone .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CN=CC=C3 is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=CC(=CC=C1)CO is a methylbenzyl alcohol that is toluene in which one of the meta hydrogens has been replaced by a hydroxymethyl group. It is a primary alcohol and a methylbenzyl alcohol.
The molecule [C@]12(O[C@@](CC(=C1)C)([C@@H](/C=C/[C@@]3(O[C@@]4(O[C@@]5([C@](O[C@]([C@H](C[C@@H]([C@]6(O[C@]7(CC[C@H]6C)[C@@H](CCCO7)C)[H])C)O)(C([C@H]5O)=C)[H])(CC4)[H])[H])CC3)[H])C)[H])O[C@@H](CC[C@H]2O)C[C@@](C(O)=O)(C)O [C@]12(O[C@@](CC(=C1)C)([C@@H](/C=C/[C@@]3(O[C@@]4(O[C@@]5([C@](O[C@]([C@H](C[C@@H]([C@]6(O[C@]7(CC[C@H]6C)[C@@H](CCCO7)C)[H])C)O)(C([C@H]5O)=C)[H])(CC4)[H])[H])CC3)[H])C)[H])O[C@@H](CC[C@H]2O)C[C@@](C(O)=O)(C)O is A ketal that is a marine toxin structurally related to okadaic acid.  Produced by dinoflagellates it is known to accumulate in shellfish and cause diarrhoeic shellfish poisoning. It is an inhibitor of serine/threonine protein phosphatases 1 (PP1) and PP2A and has been shown to promote cancer cell growth in tumour cell lines and animal models. It has the role of toxin . It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor . It has the role of animal metabolite . It has the role of marine metabolite . Its functional parent is okadaic acid . It is also related to or classified as ketal .
The molecule C[NH2+]CCCC[NH3+] C[NH2+]CCCC[NH3+] is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has the role of human metabolite . It is a conjugate acid of N-methylputrescine . It is also related to or classified as organic cation , ammonium ion derivative .
The molecule C1=C(OC(=C1)C(O)O)C=O is a member of the class of furans carrying dihydroxymethyl and formyl substituents at positions 2 and 5 respectively. It is a member of furans, an arenecarbaldehyde and an aldehyde hydrate.
The molecule OC(=O)C(=O)CF OC(=O)C(=O)CF is A pyruvic acid derivative having a 3-fluoro substituent. Its functional parent is pyruvic acid . It is a conjugate acid of 3-fluoropyruvate . It is also related to or classified as 2-oxo monocarboxylic acid  . It is also related to or classified as organofluorine compound  .
The molecule OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O is an analogue of futalosine lacking the hypoxanthine moiety. Its functional parent is futalosine . It is a conjugate acid of dehypoxanthine futalosinate . It is also related to or classified as benzoic acids .
The molecule NC(CS)C(O)=O NC(CS)C(O)=O is A sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has the role of fundamental metabolite . It is a conjugate acid of cysteinate(1-) . It is also related to or classified as polar amino acid  .  It is also related to or classified as alpha-amino acid  . It is also related to or classified as sulfur-containing amino acid .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4CC4 is N-[(4S,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/CO)O)(CCCC2(C)C)C is a labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. It is a tertiary alcohol, a labdane diterpenoid, a carbobicyclic compound, a primary allylic alcohol and a triol. It derives from a peregrinol.
The molecule [H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C [H][C@]12CCCN3O[Fe-3]456(ON(CCC[C@]([H])(NC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)N[C@@]([H])(CCCN(O4)C(C)=[O+]5)C(=O)N2)C(C)=[O+]6)[O+]=C3C is A member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has the role of Escherichia coli metabolite . It is also related to or classified as ferrichromes  .
The molecule [C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H] [C@]1([NH2+]CCC2=C1C=C(O)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H] is an organic cation that is the conjugate acid of 6-O-methyldeacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. Its functional parent is deacetylipecoside(1+) . It is also related to or classified as organic anion , ammonium ion derivative .
The molecule C(C(CS(=O)(=O)O)O)O is an alkanesulfonic acid obtained by the formal substitution of one of the methyl hydrogens of propane-1,2-diol by a sulfonic acid group. It has a role as a metabolite. It is an alkanesulfonic acid and a member of propane-1,2-diols. It is a conjugate acid of a 3-sulfopropanediol(1-).
The molecule [O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 [O-]C(=O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12 is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. Its functional parent is pyruvate . It is also related to or classified as indol-3-yl carboxylic acid anion .
The molecule CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](O)[C@H](O)CO is A 2-deoxy-D-glucoside consisting of N-acetyl-D-glucosamine attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It is also related to or classified as 2-deoxy-D-glucoside .
The molecule Nc1cc(ccc1O)C(O)=O Nc1cc(ccc1O)C(O)=O is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is a conjugate acid of 3-amino-4-hydroxybenzoate . It is also related to or classified as aminobenzoic acid , monohydroxybenzoic acid .
The molecule CCCCCCCCCCCCCCCCC(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 CCCCCCCCCCCCCCCCC(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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxystearoyl-CoA. It is also related to or classified as long-chain fatty acyl-CoA(4-)  .
The molecule C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC C[C@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC is LSM-11695. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O is a beta-D-glucoside that is egonol in which the hydroxy hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a rat metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a beta-D-glucoside, a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles, a biaryl and a monosaccharide derivative. It derives from an egonol.
The molecule O1[C@@H](OC2=C(OC)C=C([C@H]3OC[C@@H]4[C@@H]3CO[C@H]4C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)C(=C5)OC)C=C2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O O1[C@@H](OC2=C(OC)C=C([C@H]3OC[C@@H]4[C@@H]3CO[C@H]4C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)C(=C5)OC)C=C2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O is Eleutheroside E. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule CC(=O)N[C@H]1C(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]1C(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 N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine. It is a conjugate acid of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-D-galactosamine(1-) . It is also related to or classified as amino disaccharide , galactosamine oligosaccharide .
The molecule [H][C@]12CC[C@](C)(C=C)[C@H]([N+]#C)[C@]1([H])C1=C(NC3=CC=CC(=C13)C2(C)C)C(C)(C)C=C [H][C@]12CC[C@](C)(C=C)[C@H]([N+]#C)[C@]1([H])C1=C(NC3=CC=CC(=C13)C2(C)C)C(C)(C)C=C is an organic cation that is the conjugate acid of ambiguine H resulting from the protonation of the isocyano group; Major microspecies at pH 7.3. It is a conjugate acid of ambiguine H . It is also related to or classified as organic cation .
The molecule C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N is an epoxide and metabolite of carbamazepine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an allergen. It is an epoxide, a member of ureas and a dibenzoazepine. It derives from a carbamazepine.
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O is an organophosphate oxoanion arising from global deprotonation of the pentaphosphate OH groups of P(1),P(5)-bis(5'-adenosyl) pentaphosphate. It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC(=CC(=C1)O)CC(=O)O is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.
The molecule O1C2=C(C[C@]3(C(=C)[C@@H](O)CC[C@@]3(C2)C)[H])C(=C1)C O1C2=C(C[C@]3(C(=C)[C@@H](O)CC[C@@]3(C2)C)[H])C(=C1)C is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It has the role of mouse metabolite . It has the role of plant metabolite . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , organic hydroxy compound .
The molecule O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O is 4-coumaroylshikimic acid. Its functional parent is shikimic acid . It is a conjugate acid of 4-coumaroylshikimate . It is also related to or classified as cyclohexenecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule [H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1 [H+].CS([O-])(=O)=O.CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1 is pefloxacin mesylate. It has the role of antibacterial drug . It is also related to or classified as methanesulfonate salt .
The molecule Cl.CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12 Cl.CCN1CCC(C1C)=C1C2=CC=CC=C2CCC2=CC=CC=C12 is the hydrochloride salt of piroheptine. It has the role of antiparkinson drug . It has the role of muscarinic antagonist . It is also related to or classified as hydrochloride .
The molecule CC(C)CCCCCCCCC/C=C\\C(=O)O is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tetradecenoic acid in which one of the hydrogens at position 13 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid and a monounsaturated fatty acid.
The molecule C1OC2=C(O1)C=C(C=C2)NNC3=C(N=NC3=O)N C1OC2=C(O1)C=C(C=C2)NNC3=C(N=NC3=O)N is 5-amino-4-(1,3-benzodioxol-5-ylhydrazo)-3-pyrazolone. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O=C(OCCC1=CC=C(O)C=C1)CCC(=O)O O=C(OCCC1=CC=C(O)C=C1)CCC(=O)O is 4-(4-hydroxyphenethoxy)-4-oxobutanoic acid. It is also related to or classified as alcohol  . It is also related to or classified as phenols  .
The molecule NCCS NCCS is an amine that consists of an ethane skeleton substituted with a thiol group at C-1 and an amino group at C-2. It has the role of geroprotector . It has the role of radiation protective agent . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is ethylamine . It is also related to or classified as thiol  . It is also related to or classified as amine  .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4 is 3-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CC/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)O)CCO is a DiHETE that is 8-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from an 8-HETE. It is a conjugate acid of an 8,20-DiHETE(1-).
The molecule [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1 [H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1 is mauritine F. It has the role of metabolite . It is also related to or classified as cyclic peptide .
The molecule [C@@]123[C@]4(N(CCC[C@]4(CC(=C1NC5=C2C=CC=C5)C(OC)=O)C(C)OC(=O)C)CC3)[H] [C@@]123[C@]4(N(CCC[C@]4(CC(=C1NC5=C2C=CC=C5)C(OC)=O)C(C)OC(=O)C)CC3)[H] is an Aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted by a methoxycarbonyl group at position 3 and by an acetoxy group at position 20. It has the role of plant metabolite .  It is also related to or classified as methyl ester  .  It is also related to or classified as acetate ester  . It is also related to or classified as enamine  . It is also related to or classified as Aspidosperma alkaloid , organic heteropentacyclic compound , tertiary amino compound .
The molecule O[C@H]([C@@H](NC(=O)[C@@H](NC(OC)=O)C(C)C)CC1=CC=CC=C1)CN(NC(=O)[C@@H](NC(OC)=O)C(C)C)CCC(C)C O[C@H]([C@@H](NC(=O)[C@@H](NC(OC)=O)C(C)C)CC1=CC=CC=C1)CN(NC(=O)[C@@H](NC(OC)=O)C(C)C)CCC(C)C is 5-Azanonane deriv. It is also related to or classified as benzenes , organic amino compound .
The molecule C1=CC=C2C(=C1)C(=[NH2+])C=C3C2=NC4=C(O3)C=C(C=C4)N is a cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
The molecule O=C(OCC(O)CO)/C=C/C1=CC(OC)=C(O)C=C1 O=C(OCC(O)CO)/C=C/C1=CC(OC)=C(O)C=C1 is an enoate ester obtained by formal condensation of the carboxy group of trans-ferulic acid with the 1-hydroxy group of glycerol. It has the role of antioxidant . It has the role of ultraviolet filter . It has the role of plant metabolite . Its functional parent is trans-ferulic acid . Its functional parent is glycerol . It is also related to or classified as phenols  .  It is also related to or classified as 1-monoglyceride  . It is also related to or classified as enoate ester  . It is also related to or classified as aromatic ether .
The molecule [H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H] [H]C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H] is A penicillanic acid having a (6R)-formamido substituent. Its functional parent is 6-aminopenicillanic acid . It is a conjugate acid of 6-formamidopenicillanate . It is also related to or classified as penicillanic acids .
The molecule C([N+](C)(C)C)CCC(=O)OC.[Cl-] C([N+](C)(C)C)CCC(=O)OC.[Cl-] is the chloride salt of carpronium. It is a hair growth stimulant used for the treatment of alopecia. It has the role of vasodilator agent . It has the role of muscarinic agonist .  It is also related to or classified as methyl ester  . It is also related to or classified as chloride salt , quaternary ammonium salt .
The molecule CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.CCN(CC)C1=CC2=C(C=C1)[C-]=C(C(=O)O2)C3=NC4=CC=CC=C4N3C.C/C(=C/C(=O)C)/O.[Ir] is an iridium coordination entity composed of iridium(III) coordinated to an acetoacetonate and two 7-(diethylamino)-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one units. It has a role as a fluorochrome. It is an iridium coordination entity and an organoiridium compound.
The molecule C1(=CC(=C(C(=C1)OC)O)O)/C=C/C(O)=O C1(=CC(=C(C(=C1)OC)O)O)/C=C/C(O)=O is the E-isomer of 5-hydroxyferulic acid. It is a conjugate acid of (E)-5-hydroxyferulate . It is also related to or classified as 5-hydroxyferulic acid  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)COC(=O)C)O)NC(=O)C)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)OC(=O)C)O)O)O is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is a beta-D-Gal-(1->3)-D-GalNAc having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It is a beta-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.
The molecule NC(CCSCC(N)C(O)=O)C(O)=O NC(CCSCC(N)C(O)=O)C(O)=O is A modified amino acid generated by enzymic means from homocysteine and serine. It has the role of metabolite . It is also related to or classified as organic sulfide  . It is also related to or classified as cystathionines .
The molecule OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O is A carbohydrate acid anion that is the conjugate base of D-glucopyranuronic acid. It has the role of Escherichia coli metabolite . It has the role of human metabolite .  It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as carbohydrate acid anion .
The molecule CCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCC2=CC=CC=C2)O)O is a synthetic sphingoid in which C16 phytosphingosine is substituted at O-1, C-16 and N with respectively an alpha-D-galactopyranosyl group, a phenyl group and an octanoyl group. It derives from a C16 phytosphingosine.
The molecule [O-]C(=O)[C@@H](NC(=O)CC[NH3+])CC=1N=CN(C1)C [O-]C(=O)[C@@H](NC(=O)CC[NH3+])CC=1N=CN(C1)C is major microspecies at pH 7.3. It is also related to or classified as dipeptide zwitterion  .
The molecule [O-]C(/C=C/C1=CC(=C(O)C(=C1)O)OC)=O [O-]C(/C=C/C1=CC(=C(O)C(=C1)O)OC)=O is the E-isomer of 5-hydroxyferulate. Major species at pH 7.3. It is also related to or classified as 5-hydroxyferulate  .
The molecule O1C(C2=CC(OC)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O O1C(C2=CC(OC)=C(OC)C=C2)=C(O)C(=O)C=3C1=CC(O)=CC3O is 3',4'-Di-O-methylquercetin. It is a conjugate acid of quercetin 3',4'-dimethyl ether(2-) . It is also related to or classified as hydroxyflavan .
The molecule C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C(F)F C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C(F)F is 2-(difluoromethyl)-4-benzo[h][1]benzopyranone. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1=CC=C(C=C1)C[C@@H](C(=O)O)O is the (S)-enantiomer of 3-phenyllactic acid. It is a (2S)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (S)-3-phenyllactate. It is an enantiomer of a (R)-3-phenyllactic acid.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C is a tetracyclic sesquiterpene lactone obtained by formal epoxidation of the 4-methylene group of pentalenolactone E. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a spiro-epoxide and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).
The molecule O=C(O)C=CC=C[C@]1(O)[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@](O)(C)C[C@H]2C O=C(O)C=CC=C[C@]1(O)[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@](O)(C)C[C@H]2C is Tanzawaic acid V. It is also related to or classified as medium-chain fatty acid  .
The molecule O=C1CCCC1 O=C1CCCC1 is A cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has the role of Maillard reaction product . It is also related to or classified as cyclopentanones .
The molecule CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a secondary amino compound, a tertiary amino compound, a member of beta-carbolines, a member of isoquinolines and a member of phenols. It derives from a hydride of a tubulosan.
The molecule O(C1=CC=C(O)C=C1)C/C=C\C#CC2=CC=C(O)C=C2 O(C1=CC=C(O)C=C1)C/C=C\C#CC2=CC=C(O)C=C2 is (E)-4-[5-(4-Hydroxyphenoxy)-3-penten-1-ynyl]phenol. It is also related to or classified as phenols  . It is also related to or classified as aromatic ether .
The molecule C=1C(=CC=C(C1)/C=C/C(O)=O)OS(O)(=O)=O C=1C(=CC=C(C1)/C=C/C(O)=O)OS(O)(=O)=O is an aryl sulfate that is (2E)-3-phenylprop-2-enoic acid which is substituted by a sulfooxy group at position 4. It is produced by the seagrass Zostera marina and has very promising antifouling potential against several micro- and macrofouling organisms. It has the role of antifouling biocide . It has the role of plant metabolite . It is also related to or classified as cinnamic acids , aryl sulfate .