anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl is N-[(2S,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule CC(C)(C)C1=NNC(=O)N(C1=O)N is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a diketone and a member of 1,2,4-triazines.
The molecule O(C1=C(O)C(=CC(OC)=C1O)C=C)C O(C1=C(O)C(=CC(OC)=C1O)C=C)C is 4-ethenyl-2,6-dimethoxybenzene-1,3-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule COC1=CC(=CC(=C1Br)OC)CC2=CN=C(N=C2N)N is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antiinfective agent and an antibacterial drug. It is an aminopyrimidine, a member of bromobenzenes and a member of methoxybenzenes.
The molecule CCCCCCCCCCCCCC(=O)CC(=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 CCCCCCCCCCCCCC(=O)CC(=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 the S-(3-oxopalmitoyl) derivative of coenzyme A. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is palmitoyl-CoA . Its functional parent is 3-oxopalmitic acid . It is a conjugate acid of 3-oxopalmitoyl-CoA(4-) . It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA  .
The molecule CC(=CCCC(=O)C)C CC(=CCCC(=O)C)C is A  heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has the role of volatile oil component . It has the role of alarm pheromone . It has the role of plant metabolite . It is also related to or classified as heptenone , methyl ketone .
The molecule CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)CC(O2)C(C)(C)O)C is a hydroxyisoflavone that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a hydroxy group at position 5, a 3,4-dihydroxyphenyl group at position 3, a 2-hydroxypropan-2-yl group at position 8 and a prenyl group at position 6. Isolated from Millettia pachycarpa, it exhibits anti-estrogenic activity. It has a role as a metabolite and an anti-estrogen. It is a hydroxyisoflavone and a tertiary alcohol.
The molecule CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(O)=O is the S-(3-oxopimeloyl) derivative of coenzyme A. It has the role of mouse metabolite . Its functional parent is pimeloyl-CoA . Its functional parent is 3-oxopimelic acid . It is a conjugate acid of 3-oxopimeloyl-CoA(5-) . It is also related to or classified as 3-oxo-fatty acyl-CoA  .
The molecule CCCCCC(=O)[O-] is a short-chain fatty acid anion that is the conjugate base of hexanoic acid (also known as caproic acid). It has a role as a human metabolite and a plant metabolite. It is a short-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 6:0. It is a conjugate base of a hexanoic acid.
The molecule CC1=CC=C(C=C1)S(=O)(=O)[N-]Cl.[Na+] is an organic sodium salt derivative of toluene-4-sulfonamide with a chloro substituent in place of an amino hydrogen. It has a role as an antifouling biocide, a disinfectant and an allergen. It contains a chloro(p-tolylsulfonyl)azanide.
The molecule C1[C@H](C=N[C@@H]1C(=O)O)O is a 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a human metabolite. It derives from a (S)-1-pyrroline-5-carboxylic acid. It is a conjugate acid of a (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylate. It is an enantiomer of a (3S,5R)-1-pyrroline-3-hydroxy-5-carboxylic acid.
The molecule COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC=C(C=C2)O)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O is a flavonolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a flavonolignan, a dimethoxybenzene, a secondary alcohol, a primary alcohol and a polyphenol.
The molecule CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyoctadecanoic acid and an oleic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.
The molecule CC1=C(C(CCC1O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C is a retinoid that consists of 9-cis-retinoic acid bearing a hydroxy substituent at position 4 on the cyclohexenyl ring. It is a retinoid and a secondary allylic alcohol. It derives from a 9-cis-retinoic acid. It is a conjugate acid of a 9-cis-4-hydroxyretinoate.
The molecule [H]C(=O)CC([O-])=O [H]C(=O)CC([O-])=O is 3-oxopropanoate. It has the role of human metabolite . Its functional parent is propionate . It is also related to or classified as 3-oxo monocarboxylic acid anion  .
The molecule C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of UMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleotide, a pyrimidine ribonucleoside monophosphate and a ribonucleoside 5'-monophosphate. It is a conjugate base of a uridine 5'-monophosphate.
The molecule [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@@H](C)[C@@]2(C)CCC(=C)C=C is terpentetriene.  It is also related to or classified as diterpene  . It is also related to or classified as octahydronaphthalenes .
The molecule C(CC(=O)[O-])C(=O)N is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of succinamic acid; major species at pH 7.3. It is a conjugate base of a succinamic acid.
The molecule CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)c(CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC)c5C)c(CC)c4CC)c(C)c3CCCOC(=O)N(CCOCCOCCOC)CCOCCOCCOC is sapphyrin PCI-2051. Its functional parent is sapphyrin PCI-2000 . It is also related to or classified as substituted sapphyrin .
The molecule CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC is A tertiary amine non-depolarising muscle relaxant whose structure comprises a core benzene molecule substituted at each of C-1, C-2 and C-3 by an N,N-diethyl-2-(ethylamino)ethoxy group. It has the role of cholinergic antagonist . It has the role of muscle relaxant . It has the role of drug allergen . It is also related to or classified as tertiary amine  .
The molecule CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCC(=O)[O-])O is an acyl-CoA oxoanion that is the pentaanion of trans-2-decenedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-decenedioyl-CoA.
The molecule OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O is the open chain form of D-idose. It is also related to or classified as D-idose  .
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]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)[C@H](CO)O)O)[C@H](CO)O)O)O)CO)O)O is a trisaccharide cmoposed of two L-glycero-alpha-D-manno-heptopyranose residues and one N-acetyl-D-glucosamine residue, linked as shown; a part of the meningococcal inner core oligosacccharide with independent antigenic properties. It has a role as an antigen.
The molecule CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite.
The molecule [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21 [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21 is A 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of angiogenesis modulating agent . It has the role of antimitotic . It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is 17beta-estradiol . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as 3-hydroxy steroid .
The molecule C1=CC(=CC=C1CC(C(=O)O)N)N is a phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and a substituted aniline.
The molecule CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,6-dihydroxycyclohexane-1-carboxylic acid. It has the role of mouse metabolite . Its functional parent is cyclohexane-1-carbonyl-CoA . It is also related to or classified as hydroxyacyl-CoA .
The molecule O[C@H](COP(O)(O)=O)C(O)=O O[C@H](COP(O)(O)=O)C(O)=O is the D-enantiomer of 3-phosphoglyceric acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glyceric acid . It is a conjugate acid of 3-phosphonato-D-glycerate(3-) . It is also related to or classified as 3-phosphoglyceric acid  .
The molecule CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC is 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 oleoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid.
The molecule C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C is a cholestanoid and a 3beta-sterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.
The molecule C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCCN is an organic cation obtained by protonation of four of the five amino groups of caldopentamine. It has a role as a marine metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a caldopentamine(5+). It is a conjugate acid of a caldopentamine.
The molecule C(=O)(N)O is a one-carbon compound that is ammonia in which one of the hydrogens is replaced by a carboxy group. Although carbamic acid derivatives are common, carbamic acid itself has never been synthesised. It has a role as an Escherichia coli metabolite. It is a one-carbon compound, a carbon oxoacid and an organonitrogen compound. It is a conjugate acid of a carbamate.
The molecule C1CNC(=O)/C(=N\\O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)NCCC4=CC(=C(C(=C4)Br)O)OC5=C(C=C1C=C5)Br)Br)O)Br is a macrocyclic lactam with oximo amide groups having a -E,Z configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.
The molecule CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C is a pyrazole pesticide that is 1,3-dimethylpyrazol-5-ol in thich the hydrogen at position 4 has been replaced by a 2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl group. A 4-hydroxyphenylpyruvate dioxygenase inhibitor, it is used as a herbicide (particularly in conjunction with the safener mefenpyr-diethyl) to control various broad-leaved weeds. It has a role as a herbicide, a carotenoid biosynthesis inhibitor, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and an agrochemical. It is a pyrazole pesticide, an aromatic ketone, a sulfone and a member of (trifluoromethyl)benzenes.
The molecule [O-]C(=O)CCC(=O)CC([O-])=O [O-]C(=O)CCC(=O)CC([O-])=O is A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. Its functional parent is adipate(2-) . It is also related to or classified as dicarboxylic acid dianion  .
The molecule CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\C(=O)C/C=C\\CCC(=O)[O-])O)O is a docosanoid anion that is the conjugate base of 7-oxoresolvin D2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 7-oxoresolvin D2.
The molecule CC(=O)NC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC is a beta-D-glucosiduronic acid that is 2-methoxyacetaminophen in which the phenolic hydrogen is replaced by a beta-D-glucuronosyl group. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol. It is a conjugate acid of a 2-methoxyacetaminophen glucuronide(1-).
The molecule CC(=O)OCCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has a role as an Aspergillus metabolite. It is a polyphenol, an acetate ester and a tetrahydroxyanthraquinone. It is a conjugate acid of a versiconol acetate(1-).
The molecule COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(O)(=O)=O COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1OS(O)(=O)=O is 2-methoxy-17beta-estradiol 3-sulfate. Its functional parent is 17beta-estradiol . It is also related to or classified as steroid sulfate .
The molecule C[C@H](CC(=O)C1=C(C=C2C(=C1OC)C=CC(O2)(C)C)OC)OC is a member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of chromenes and an aromatic ketone.
The molecule [Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C [Mg++].COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C.COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C is A magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor . It has the role of anti-ulcer drug . It is also related to or classified as magnesium salt .
The molecule C(CCCCCCCCCO)CCCCCCCCC(=O)O is an omega-hydroxy-long-chain fatty acid that is nonadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a nonadecanoic acid.
The molecule [C@H]1(O)[C@H](O)[C@@H](O)[C@H](O1)CO [C@H]1(O)[C@H](O)[C@@H](O)[C@H](O1)CO is A D-xylose that is the furanose form of xylose which has beta- configuration at the anomeric centre. It is also related to or classified as D-xylose .
The molecule CCCCCCCCCCCCCCCCOC[C@H](CO)[NH3+] is an organic cation obtained by protonation of the amino group of 1-hexadecyl-2-amino-2-deoxy-sn-glycerol; major species at pH 7.3. It is an organic cation and a primary ammonium ion.
The molecule CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3C[C@]([C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)OC(=O)C)(C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)C)OC(=O)C is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, an epoxide, a eunicellin diterpenoid, a macrocycle and an oxacycle.
The molecule C1C[C@@]23[C@@H](N=C(N2)N)N4C(=CC(=C4Br)Br)C(=O)N3C1 is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an alpha2B adrenoceptor agonist. It has a role as an alpha-adrenergic agonist, a marine metabolite and an animal metabolite. It is a member of guanidines, an alkaloid and an organobromine compound.
The molecule OC(=O)CC1=CCC(=O)O1 OC(=O)CC1=CCC(=O)O1 is the 4,5-dihydro- derivative of 5-oxo-2-furylacetic acid. It has the role of bacterial metabolite . It is a conjugate acid of 5-oxo-4,5-dihydro-2-furylacetate . It is also related to or classified as 5-oxo-2-furylacetic acid .
The molecule C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl C1=CC(=CN=C1)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl is N-[(2R,3S,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide . It is also related to or classified as pyridinecarboxamide .
The molecule CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC is a complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is a L-valine derivative, a member of imidazoles, a carbamate ester, a N-acylpyrrolidine, an organic heterotetracyclic compound and a ring assembly.
The molecule [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 [H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21 is the 17beta-isomer of estradiol. It has the role of geroprotector . It has the role of estrogen . It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor . It has the role of mouse metabolite . It has the role of human metabolite . It has the role of Daphnia magna metabolite . It is also related to or classified as estradiol  . It is also related to or classified as 17beta-hydroxy steroid  .
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 D-glucuronic acid in cyclic pyranose form. It has the role of algal metabolite . It is a conjugate acid of D-glucopyranuronate . It is also related to or classified as D-glucuronic acid .
The molecule COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.
The molecule O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . Its functional parent is D-glyceric acid . It is a conjugate acid of 3-phosphonato-D-glyceroyl phosphate(4-) . It is also related to or classified as acyl monophosphate  . It is also related to or classified as 2,3-bisphosphoglyceric acid  .
The molecule CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (5Z,8Z,11Z)-icosatrienoic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.
The molecule CC(C(=O)O)OCCOC is a monocarboxylic acid that is propanoic acid substituted at C-2 by a 2-methoxyethoxy group. It has a role as a metabolite. It is a monocarboxylic acid and an ether.
The molecule OC(COP(O)(O)=O)C(O)=O OC(COP(O)(O)=O)C(O)=O is A monophosphoglyceric acid having the phospho group at the 3-position. It is an intermediate in metabolic pathways like glycolysis and calvin cycle. It has the role of fundamental metabolite . It has the role of algal metabolite . Its functional parent is glyceric acid . It is a conjugate acid of 3-phosphoglycerate . It is a conjugate acid of 3-phosphoglycerate(3-) . It is a conjugate acid of 3-phosphoglycerate(2-) . It is also related to or classified as monophosphoglyceric acid , tetronic acid derivative .
The molecule CCCCCC1=CC(=O)C=C(C1=O)OC is a 1,4-benzoquinone having a methoxy substituent at the 2-position and a pentyl substituent at the 6-position. It has a role as a hapten, a metabolite, an antimicrobial agent, an antifeedant and an allergen.
The molecule C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])[NH3+] is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.
The molecule O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCC(O)C)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@@H](O)CCCCC)CCCC(O)C)CCCCC O=C(O[C@@H](C[C@@H](O)CC(=O)O)CCCC(O)C)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@H](OC(=O)C[C@H](O)C[C@@H](O)CCCCC)CCCC(O)C)CCCCC is Halymecin D. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1C(O)=O)O)[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O is A glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-xylose . It is also related to or classified as glycosylglucopyranuronic acid .
The molecule CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC3=CC=CC=C3 is a benzamide obtained by formal condensation of the carboxy group of 3-formamido-2-hydroxybenzoic acid with the amino group of 3-amino-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl phenylacetate. It is a microbial metabolite isolated from Streptomyces. It has a role as a metabolite, an antimicrobial agent and a nematicide. It is a member of phenols, a member of formamides, a member of benzamides and a macrodiolide. It derives from a phenylacetic acid.