anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(C)O[C@@H]2CO)[C@@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO is the conjugate base of the alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl group; major species at pH 7.3. It is also related to or classified as N-acetyl-D-glucosaminyl groups , organic anionic group .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC is 1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 34:0(1-). It derives from a N-hexadecanoylsphinganine.
The molecule CC(C)(C)C1=NN=C(N(C1=O)N)SC is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, tert-butyl group at position 6 and a methylsulfanyl group at position 3. It has a role as a xenobiotic, an environmental contaminant, a herbicide and an agrochemical. It is a member of 1,2,4-triazines, an organic sulfide and a cyclic ketone.
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is coA ester of bhos#28. It is also related to or classified as organic molecular entity .
The molecule C1=CC=C2C(=C1)C(=O)OC3=CC=CC=C3O2 is the simplest member of the class of depsidones comprising of a heterotricyclic system that is 11H-dibenzo[b,e][1,4]dioxepine substituted by an oxo group at position 11. It is a member of depsidones and an organic heterotricyclic compound.
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CC(=C(C=C1)O)O is a fatty amide, a member of catechols and a secondary carboxamide. It derives from a dopamine and an arachidonic acid.
The molecule CCCCN(CCCC)CC(C1=CC(=CC\\2=C1C3=C(/C2=C/C4=CC=C(C=C4)Cl)C=C(C=C3)Cl)Cl)O is a member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has a role as an antimalarial. It is a tertiary amine, a member of monochlorobenzenes, a secondary alcohol and a member of fluorenes.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C is 4-(dimethylamino)-N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=O)C=C3C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO[C@@H]5OC[C@@H](O)[C@H](O)C5O is 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin 5-O-xylosyl-(1->6)-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO is A glycosylgalactose consisting of an alpha-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-glucose . Its functional parent is D-galactopyranose . It is also related to or classified as glycosylgalactose .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C is N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H](C(=O)O)NC(=O)CNC(=O)CN is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.
The molecule CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC is (S)-1,2-didecanoylglycerol. It is also related to or classified as 1,2-didecanoylglycerol  . It is also related to or classified as 1,2-diacyl-sn-glycerol  .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of bhos#28. It is also related to or classified as organic molecular entity .
The molecule C[Se]C[C@H](C(=O)[O-])N is a D-alpha-amino acid anion having methylselanylmethyl as the side-chain. It is a conjugate base of a Se-methyl-D-selenocysteine. It is an enantiomer of a Se-methyl-L-selenocysteinate.
The molecule C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
The molecule C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O)OC is a lignan that is 2,3-diemthylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 4 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a dimethoxybenzene, a member of phenols and a lignan.
The molecule O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4 O([C@@H]1OC([C@@H](O)C(O)C1O)CO)[C@@H]2[C@H](OC=3C(C2O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4 is Leucopelargonidin 3-O-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule OC[C@H]1N[C@H]([C@H](O)[C@@H](O)[C@@H]1O)S(O)(=O)=O OC[C@H]1N[C@H]([C@H](O)[C@@H](O)[C@@H]1O)S(O)(=O)=O is A hydroxypiperidine that is duvoglustat carrying a sulfo group at position 6beta. It is an alpha-glucosidase inhibitor and an activator of the human glucose sensor SGLT3. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor . Its functional parent is duvoglustat . It is also related to or classified as organosulfonic acid  . It is also related to or classified as hydroxypiperidine .
The molecule C12=C(C(=C3C(=C1)OC(=CC3=O)C)O)C(=CC(=C2)O)O C12=C(C(=C3C(=C1)OC(=CC3=O)C)O)C(=CC(=C2)O)O is A member of the class of benzochromenones that is 4H-benzo[g]chromen-4-one carrying a methyl group at position 2 and a hydroxy group at positions 5, 6 and 8, respectively. It has the role of plant metabolite . It is a conjugate acid of norrubrofusarin(1-) . It is also related to or classified as phenols  . It is also related to or classified as heptaketide , naphtho-gamma-pyrone , benzochromenone .
The molecule COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl is A non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. Its functional parent is N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine . It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  .  It is also related to or classified as alpha-amino acid ester  . It is also related to or classified as quinolines , tertiary amino compound , non-proteinogenic amino acid derivative .
The molecule OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O is ethylenediaminetetraacetic acid. It has the role of copper chelator . It has the role of geroprotector . It has the role of calcium chelator . It has the role of antidote . It has the role of anticoagulant . It is a conjugate acid of EDTA(2-) . It is also related to or classified as ethylenediamine derivative , tetracarboxylic acid , polyamino carboxylic acid .
The molecule [H]OS(=O)(=O)SS([O-])(=O)=O [H]OS(=O)(=O)SS([O-])(=O)=O is trithionate(1-). It is a conjugate acid of trithionate(2-) . It is also related to or classified as sulfur oxoanion .
The molecule O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO is A glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. Its functional parent is D-xylofuranose . Its functional parent is beta-D-glucose . It is also related to or classified as glycosylxylose .
The molecule C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(O)=C2C=4C5=C(C(=C6C(=C5)OC(=CC6=O)C)[O-])C(=CC4O)O)O C12=C(C(=C3C(=C1)OC(=CC3=O)C)[O-])C(=CC(O)=C2C=4C5=C(C(=C6C(=C5)OC(=CC6=O)C)[O-])C(=CC4O)O)O is A phenolate anion that is the conjugate base of ustilaginoidin A, obtained by deprotonation of the two hydroxy groups at positions 5 and 5'. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion .
The molecule C1=C(C(=CC(=C1)[C@]2(OC[C@]3([C@@]2(CO[C@@]3(C4=CC=C(C(=C4)O)O)[H])[H])[H])[H])O)O C1=C(C(=CC(=C1)[C@]2(OC[C@]3([C@@]2(CO[C@@]3(C4=CC=C(C(=C4)O)O)[H])[H])[H])[H])O)O is A furofuran that is (+)-sesamin in which both of the methylene acetals groups have been hydrolysed to afford the corresponding bis-catechol. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. It has the role of plant metabolite . Its functional parent is (+)-sesamin monocatechol . Its functional parent is (+)-sesamin . It is also related to or classified as lignan  . It is also related to or classified as catechols  . It is also related to or classified as furofuran .
The molecule S([C@]12N(O[C@]3([C@H]1O)C(=O)C=CCC3)C(=O)[C@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C S([C@]12N(O[C@]3([C@H]1O)C(=O)C=CCC3)C(=O)[C@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C is Botryosulfuranol A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is conjugate base of bhos#26-CoA. It is also related to or classified as organic molecular entity .
The molecule CCCOC(=O)C1=CC=CC=C1C(=O)OCCC is a phthalate ester that is the dipropyl ester of benzene-1,2-dicarboxylic acid. It is a phthalate ester and a diester.
The molecule CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C is a trimeric cyclodepsipeptide composed from alternating methylphenylalanyl and hydroxyvaleryl residues. It has a role as a mycotoxin, an antibiotic insecticide, an apoptosis inhibitor, a fungal metabolite, an ionophore, an antifungal agent, a P450 inhibitor and an antineoplastic agent.
The molecule CC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)C4=CC=NC=C4 is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (4-methylphenyl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyridines, a member of toluenes and a substituted aniline.
The molecule N[C@@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O N[C@@H](CC1=CC=C(CP(O)(O)=O)C=C1)C(O)=O is A 4-(phosphonomethyl)phenylalanine that has L-configuration. It is also related to or classified as 4-(phosphonomethyl)phenylalanine  . It is also related to or classified as L-phenylalanine derivative .
The molecule O(C1OC=C(C2C1C(C(O)C2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO O(C1OC=C(C2C1C(C(O)C2)C)C(O)=O)C3OC(C(O)C(O)C3O)CO is 6-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3 C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3 is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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 CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP([O-])([O-])=O is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as 2-N,3-O-bis[(3R)-3-hydroxyacyl]-alpha-D-glucosaminyl 1-phosphate(2-)  . It is also related to or classified as 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate  . It is also related to or classified as organophosphate oxoanion .
The molecule [C@]12([C@@]([C@H](OC1)C3=CC4=C(C=C3)OCO4)(CO[C@@H]2C5=CC6=C(C=C5)OCO6)[H])[H] [C@]12([C@@]([C@H](OC1)C3=CC4=C(C=C3)OCO4)(CO[C@@H]2C5=CC6=C(C=C5)OCO6)[H])[H] is A lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has the role of antineoplastic agent . It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as lignan  . It is also related to or classified as benzodioxoles , furofuran .
The molecule [H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O [H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O is 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-) . It is also related to or classified as 1-(phosphoribosyl)imidazolecarboxamide .
The molecule C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of arjunolic acid with beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from an arjunolic acid. It derives from a hydride of an oleanane.
The molecule [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is (2E,11Z)-docosadi-2,11-enoyl-CoA(4-). Its functional parent is cetoleate . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-)  .
The molecule O=C1NCC(=O)N2C1CCC2 O=C1NCC(=O)N2C1CCC2 is Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O is coA ester of bhos#26. It is also related to or classified as organic molecular entity .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#27, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#27.
The molecule CC(=CCC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)C is an organophosphate oxoanion that is the trianion of neryl diphosphate, arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a neryl diphosphate.
The molecule CC[C@H](C)[C@H](CC1CC1C[C@H]([C@@H](CC)C(=O)[O-])O)OC is the conjugate base of methoxymycolic acid type-1 (VI). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
The molecule CCC=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 CCC=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 A 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-dehydroacyl-CoA(4-)  .
The molecule CC(C[NH3+])C CC(C[NH3+])C is A primary aliphatic ammonium ion that is the conjugate acid of 2-methylpropanamine. It is a conjugate acid of 2-methylpropanamine . It is also related to or classified as primary aliphatic ammonium ion  .
The molecule Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O is 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazole-4-carboxylate . It is a conjugate acid of 5-amino-1-(5-phosphonato-D-ribosyl)imidazolium-4-carboxylate(2-) . It is also related to or classified as aminoimidazole , 1-(phosphoribosyl)imidazole , imidazole-4-carboxylic acid .
The molecule [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H] [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)[C@H](CC(OC2(C)C)=O)OC(C)=O)[H] is (1S)-1-acetoxy-luvungin A. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound .
The molecule Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OS(O)(=O)=O)c2=O is A quercetin sulfate with a sulfo group at position 3. It is a conjugate acid of quercetin 3-sulfate(2-) .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as quercetin sulfate .
The molecule C1=C2OCOC2=CC(=C1)[C@]3(OC[C@]4([C@@]3(CO[C@@]4(C5=CC=C(C(=C5)O)O)[H])[H])[H])[H] C1=C2OCOC2=CC(=C1)[C@]3(OC[C@]4([C@@]3(CO[C@@]4(C5=CC=C(C(=C5)O)O)[H])[H])[H])[H] is A catechol resulting from the hydrolysis of one of the two methylene acetal groups in (+)-sesamin. Found as a product of (+)-sesamin in rat liver homogenate and also produced from sesamin by an enzyme (SesA) found in Sinomonas species. no. 22 growing on sesamin. Its functional parent is (+)-sesamin . It is also related to or classified as lignan  . It is also related to or classified as catechols  . It is also related to or classified as benzodioxoles , furofuran .
The molecule CCOC(=O)n1ccn(C)c1=S CCOC(=O)n1ccn(C)c1=S is A member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has the role of prodrug . It has the role of antithyroid drug . It is also related to or classified as 1,3-dihydroimidazole-2-thiones  . It is also related to or classified as carbamate ester .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O is conjugate base of bhos#26. It is also related to or classified as organic molecular entity .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC is a phosphatidylcholine 26:0 in which the two acyl substituents at positions 1 and 2 are palmitoyl and decanoyl respectively. It is a phosphatidylcholine 26:0 and a decanoate ester. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine.
The molecule C=C1C=CC=C1 is an organic cyclic compound that consists of cyclopentadiene bearing a methylene substituent. The parent of the class of fulvenes.
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O)O is an amino heptasaccharide in which two alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino heptasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule S(OC(CC(O)=O)C)(O)(=O)=O S(OC(CC(O)=O)C)(O)(=O)=O is 3-Sulfooxybutanoic acid. It is also related to or classified as alkyl sulfate , fatty acid derivative .
The molecule C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)O)[H])C(=O)O C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)O)[H])C(=O)O is A member of the class of phenazines that is 1,4,5,5a,6,9-hexahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,5aS,6R-diastereomer). It has the role of bacterial metabolite . It is a conjugate acid of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylate . It is also related to or classified as amino dicarboxylic acid , phenazines .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC is 1-[(5S,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC(O)=O)O1 C(CCC)C/C=C\C[C@H]1[C@@H](C/C=C\C/C=C\CCCC(O)=O)O1 is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has the role of rat metabolite . It is a conjugate acid of (11R,12S)-EET(1-) . It is also related to or classified as 11,12-EET  .