anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC is a carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. It is a carbohydrate acid derivative anion, a dicarboxylic acid dianion and an anionic phospholipid. It is a conjugate base of a (Kdo)2-lipid A (E. coli).
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C is Matteuorienate B. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] is a tetrahydrofolate and a dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5,10-methylenetetrahydrofolic acid.
The molecule COC1=C(C=C(C=C1)/C=C/C=O)OC is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It derives from an (E)-cinnamaldehyde.
The molecule Oc1ccc(Cc2nc3ccccc3c(=O)[nH]2)cc1 Oc1ccc(Cc2nc3ccccc3c(=O)[nH]2)cc1 is A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has the role of Penicillium metabolite . It is also related to or classified as phenols  . It is also related to or classified as quinazolines .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O is a polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group.
The molecule CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 is a member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, a member of cyclopropanes and an anilinopyrimidine fungicide.
The molecule O=c1[cH-]c(=O)[nH]c(=O)[nH]1 O=c1[cH-]c(=O)[nH]c(=O)[nH]1 is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion .
The molecule CCCCCCCCCCCCCCC(=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 is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pentadecanoic acid. It is a conjugate acid of a pentadecanoyl-CoA(4-).
The molecule C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH3+] is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is a tautomer of an Ala-Pro.
The molecule Oc1ccc(cc1)C(=O)c1nc2ccccc2c(=O)[nH]1 Oc1ccc(cc1)C(=O)c1nc2ccccc2c(=O)[nH]1 is A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzoyl group at position 2. It has been isolated from  Penicillium paneum. It has the role of Penicillium metabolite . It is also related to or classified as phenols  . It is also related to or classified as quinazoline alkaloid .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C=4C(O)=CC(O)=C(O)C4)=CC(OC3C=C(OC)C2)=O)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C=4C(O)=CC(O)=C(O)C4)=CC(OC3C=C(OC)C2)=O)CO is 5,2',4',5'-Tetrahydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
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](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)O is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule CCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCC is the cationic form of a C3 cyanine dye having 3-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has a role as a fluorochrome. It is a benzoxazolium ion and a cyanine dye.
The molecule Oc1ccc2nc(Oc3ccccc3)ccc2c1 Oc1ccc2nc(Oc3ccccc3)ccc2c1 is A monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a phenoxy group. It is also related to or classified as aromatic ether , monohydroxyquinoline .
The molecule Oc1ccc(cc1)[C@@H]1N=CN2[C@H]1NC(=O)c1ccccc21 Oc1ccc(cc1)[C@@H]1N=CN2[C@H]1NC(=O)c1ccccc21 is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has the role of Penicillium metabolite . It is also related to or classified as alkaloid  .  It is also related to or classified as phenols  . It is also related to or classified as organic heterotricyclic compound .
The molecule C/C=C(\\C)/C(=O)O[C@H]1C2C[C@@]34[C@H](CC[C@@]5([C@H]3CC(=O)O[C@H]5C6=COC=C6)C)[C@@]([C@]2(O4)O)([C@H](C1(C)C)CC(=O)OC)C is a limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a limonoid, an enoate ester, a delta-lactone, a member of furans, a bridged compound, an organic heteropentacyclic compound and a methyl ester.
The molecule C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C is a bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
The molecule B([C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O is a guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of an Ac-(D)Phe-Pro-boroArg-OH.
The molecule C1C=C[C@H]([C@@H](C1=O)N)C(=O)O is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is an enantiomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
The molecule CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule CC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.
The molecule OC(=O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1 OC(=O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1 is A member of the class of  benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted  by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has the role of Penicillium metabolite .  It is also related to or classified as phenols  . It is also related to or classified as benzoic acids , triazoles .
The molecule CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)COCCOCCNC(=O)[C@H](CS)N)CCSC is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. It derives from a L-tryptophan and a L-asparagine.
The molecule COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. It has a role as a plant metabolite, an immunosuppressive agent, an antioxidant and an antineoplastic agent. It is a lignan, a gamma-lactone, a furonaphthodioxole, a member of methoxybenzenes and a member of phenols.
The molecule O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC is (1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester  .
The molecule Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5'-adenylyl sulfate(2-) . It is also related to or classified as acyl monophosphate  . It is also related to or classified as adenosine 5'-phosphate , acyl sulfate .
The molecule C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=O)C=C4O3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside.
The molecule O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O is 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It has the role of Escherichia coli metabolite . Its functional parent is shikimic acid . It is a conjugate acid of 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate . It is also related to or classified as polyunsaturated dicarboxylic acid , phosphoshikimic acid .
The molecule C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.
The molecule CC(C)=CCOc1cc(C)c(C(=O)CC(C)(C)C=C)c(O)c1 CC(C)=CCOc1cc(C)c(C(=O)CC(C)(C)C=C)c(O)c1 is Marianin B. It has the role of metabolite . It is also related to or classified as butanone .
The molecule CN1C=NC2=C1C(=O)NC(=N2)N is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one.
The molecule C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin.
The molecule CC1=C[C@]23[C@H]4[C@H]5[C@]2([C@@H](C[C@@H]6[C@@H]([C@]1(O3)O)O[C@@H](C6=C)O)OC(=O)C)C(=O)O[C@H]5C[C@]4(C)O is a diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a diterpenoid, an acetate ester, a gamma-lactone, a cyclic acetal and an organic heterohexacyclic compound.
The molecule C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3 is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite.
The molecule C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of both free diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose.
The molecule CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1 CC(C)=CCOc1cc(C)c2c(OCC=C(C)C)cc(=O)oc2c1 is Marianin A. It has the role of metabolite . It is also related to or classified as coumarins .
The molecule COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(trans-4 coumaryl)-beta-D-glucosyl residue It has a role as a metabolite. It is an anthocyanin cation, a cinnamate ester, a beta-D-glucoside, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a peonidin.
The molecule CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C is a member of 1-benzofurans and a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an agrochemical and a nematicide.
The molecule C(=O)([O-])C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO C(=O)([O-])C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO is A 5-oxo monocarboxylic acid anion that is the conjugate base of tuberonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)[O-])C(=O)[O-])CO)O)O is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups of (S)-malyl N-acetyl-alpha-D-glucosaminide; major species at pH 7.3. It is a conjugate base of a (S)-malyl N-acetyl-alpha-D-glucosaminide.
The molecule [H][C@@]12CCC[C@]3(CCC[C@]3([H])[C@@H](C)\C=C\[C@@H](O)\C=C(Cl)\CCOC(=O)\C(C)=C\C1)N2 [H][C@@]12CCC[C@]3(CCC[C@]3([H])[C@@H](C)\C=C\[C@@H](O)\C=C(Cl)\CCOC(=O)\C(C)=C\C1)N2 is Pinnarine. It has the role of metabolite . It is also related to or classified as macrolide  .
The molecule O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4OC(=O)/C=C/C5=CC(OC)=C(O)C=C5)CO)C3)C6=CC=C(O)C=C6)CO)[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO is Kaempferol 3-sophoroside-7-(2''-ferulylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC(=O)C)OC)OC)\\C)C is an avermectin analogue that is avermectin A1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hyxopoyranosyl group is replaced by an acetamido group. It is an avermectin analogue, a semisynthetic derivative, a member of acetamides, an organic heteropentacyclic compound, a spiroketal and a disaccharide derivative.
The molecule C([C@@H](C(=O)[O-])[NH3+])/C(=C/[O-])/C=C/C(=O)C(=O)O is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-galactose and an alpha-D-glucose.
The molecule C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as amino-acid zwitterion .
The molecule [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=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])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C is beta-sitostenone. It has the role of metabolite . It is also related to or classified as C29-steroid  . It is also related to or classified as steroid  .
The molecule COC(=O)[C@H](CCC(=O)O)N is a L-glutamyl ester that is the alpha-methyl ester derivative of L-glutamic acid. It is a dicarboxylic acid monoester, a methyl ester and a L-glutamyl ester.
The molecule OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O is 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside. It is also related to or classified as D-galactoside  . It is also related to or classified as monosaccharide derivative .
The molecule COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)N is a monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has a role as a metabolite. It is an enoate ester, a monocarboxylic acid amide and a methyl ester. It derives from a 3-amino-L-alanine.
The molecule C[C@H](CCC1=CC=C(C=C1)O)NC[C@@H](C2=CC=C(C=C2)O)O is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which both stereocentres have R configuration. It is the most active of the four diastereoisomers that make up the animal feed additive ractopamine. It has a role as a beta-adrenergic agonist and an animal growth promotant. It is an enantiomer of an ent-butopamine.
The molecule C[NH+](CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2 is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of a bromhexine.
The molecule CCCCCCCCC/C=C\\C(=O)N1CCCCC1 is a fatty amide resulting from the formal condensation of the carboxy group of (Z)-dodec-2-enoic acid with the nitrogen of piperidine. It is a fatty amide, an enamide, a N-acylpiperidine and a tertiary carboxamide. It derives from a piperidine.
The molecule O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C([C@@H](OC(=O)C)CC4)(C)C)(CC3)[H])C)(CC2)[H])C)(CC5=C1OC(=CC5=O)C)[H])C O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C([C@@H](OC(=O)C)CC4)(C)C)(CC3)[H])C)(CC2)[H])C)(CC5=C1OC(=CC5=O)C)[H])C is Chevalone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC(C)NC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC CC(C)NC(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC is (6R,7S,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [Na+].[O-]C1=NC(O)=NC1(C=2C=CC=CC2)C=3C=CC=CC3 [Na+].[O-]C1=NC(O)=NC1(C=2C=CC=CC2)C=3C=CC=CC3 is phenytoin sodium. It has the role of anticonvulsant . It is also related to or classified as organic molecular entity .
The molecule C([NH3+])CCP(=O)([O-])O C([NH3+])CCP(=O)([O-])O is A zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of (3-aminopropyl)phosphonic acid; the major species at pH 7.3. Its functional parent is phosphonate(2-) . It is also related to or classified as zwitterion  .
The molecule [C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O [C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCCO)O)CCCCCCC(O)=O is A prostaglandin A derivative that is prostaglandin A1 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. Its functional parent is prostaglandin A1 . It is a conjugate acid of 20-hydroxyprostaglandin A1(1-) . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as diol  . It is also related to or classified as prostaglandins A  .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .