anonymous041/ChEBI-Augmented huggingface dataset:
The molecule [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O [NH3+][C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O is A peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule C/C=C\\1/C[NH+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC is an ammonium ion resulting from the protonation of the tertiary amino group of 15alpha-stemmadenine. The major species at pH 7.3. It is a conjugate acid of a 15alpha-stemmadenine.
The molecule C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O is a C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A9. It has a role as a mouse metabolite. It is a C19-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A9.
The molecule C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O C[C@](O)(CO)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O is 4-CDP-2-C-methyl-D-erythritol. It has the role of Escherichia coli metabolite . It is a conjugate acid of 4-CDP-2-C-methyl-D-erythritol(2-) .   It is also related to or classified as nucleotide-alditol  . It is also related to or classified as alditol 4-phosphate , tetritol phosphate .
The molecule COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1 COc1c(C)c(O)c(C)c2O[C@@](O)(CC(=O)c12)c1ccccc1 is A dihydroxyflavanon that is (2S)-flavanone substituted by hydroxy groups at positions 2 and 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is (2S)-flavanone . It is also related to or classified as 2-hydroxyflavanones  . It is also related to or classified as monomethoxyflavanone , dihydroxyflavanone .
The molecule CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(N)=O is A synthetic tetrapeptide comprising Ac-Cha, Arg, Tic and Met-NH2 residues coupled in sequence. It is also related to or classified as tetrapeptide  .
The molecule ONc1cc[n+]([O-])c2ccccc12 ONc1cc[n+]([O-])c2ccccc12 is 4-(hydroxyamino)quinoline N-oxide.  It is also related to or classified as aminoquinoline  . It is also related to or classified as quinoline N-oxide .
The molecule CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide, a member of monochlorobenzenes, a nitrile, a member of (trifluoromethyl)benzenes and an aromatic ether. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a valine.
The molecule N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O is A tripeptide that consists of L-gamma-glutamyl-L-cysteinyl-L-glutamic acid in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has the role of metabolite . Its functional parent is cysteine . Its functional parent is indole-3-acetonitrile . Its functional parent is glutamic acid . It is a conjugate acid of gammaGluCys(IAN)Glu(2-) . It is also related to or classified as nitrile  .  It is also related to or classified as tripeptide  . It is also related to or classified as indoles , S-conjugate .
The molecule O1C(C(OC(=O)CC(O)(CC(O)=O)C)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(OC)=C3OC)C4=CC(OC)=C(OC)C=C4)CO O1C(C(OC(=O)CC(O)(CC(O)=O)C)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=C(OC)C(OC)=C3OC)C4=CC(OC)=C(OC)C=C4)CO is Natsudaidain 3-(4-O-3-hydroxy-3-methylglutaroylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N is an N-acetylglycinate salt resulting from the reaction of diminazene with 2 mol eq. of N-acetylglycine. It has a role as an antiparasitic agent and a trypanocidal drug. It contains a diminazene(2+).
The molecule O(C=1C(O)=C(O)C=C(OC)C1)C O(C=1C(O)=C(O)C=C(OC)C1)C is 3,5-dimethoxybenzene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule Cc1c(O)c(C)c2O[C@H]([C@H](O)C(=O)c2c1O)c1ccccc1 Cc1c(O)c(C)c2O[C@H]([C@H](O)C(=O)c2c1O)c1ccccc1 is A trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 3, 5 and 7 and methyl groups at positions 6 and 8 (the 2S,3S-stereoisomer). It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . It is also related to or classified as secondary alpha-hydroxy ketone  .  It is also related to or classified as dihydroflavonols  . It is also related to or classified as trihydroxyflavanone .
The molecule CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O CC(C)C[C@H](N(C)C(=O)[C@H](CO)NC(=O)C1Cc2cccc3CCC(NC(=O)[C@@H]4Cc5ccccc5CN4C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4CCCCC4)NC(C)=O)C(=O)N1c23)C(N)=O is A synthetic six-membered oligopeptide comprising Ac-Cha, Arg, Tic, Haic, Ser and MeLeu-NH2 residues coupled in sequence. It is also related to or classified as oligopeptide  .
The molecule [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)\C=C\[C@H](C)C(C)C is A ergosteryl ester obtained by formal condensation of the 3-hydroxy group of ergosterol with the carboxy group of hexadecanoic (palmitic) acid. A natural product found in Chaetomium globosum and Chaetomium longirostre. It has the role of metabolite . It is also related to or classified as ergosteryl ester  .
The molecule COC1=CC(=CC(=C1O)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)O)/C=C/C(=O)O is a polyphenol composed of two molecules of ferulic acid joined by a bond between positions 8 and 5'. It has a role as a plant metabolite and an Aspergillus metabolite. It is a polyphenol, a member of methoxybenzenes, a dicarboxylic acid and an olefinic compound. It derives from a ferulic acid.
The molecule C/C=C(\\C)/C(=O)NCC(=O)O is an N-acylglycine that is glycine with an amine hydrogen substituted by a 2-methylbut-2-enoyl (tiglyl) group. It has a role as a metabolite. It derives from a glycine.
The molecule CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC is a benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare. It has a role as a nicotinic antagonist, a muscle relaxant and a drug allergen. It derives from a hydride of a tubocuraran.
The molecule CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O is a member of the class of tryptamines that is melatonin with a hydroxy group substituent at position 6. It has a role as a metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a melatonin.
The molecule COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12 COc1c(C)c(O)c(C)c2occ(-c3ccccc3)c(=O)c12 is A methoxyisoflavone that is isoflavone substituted by a methoxy group at position 5, a hydroxy group at position 7 and methyl groups at positions 6 and 8. It has been isolated from the buds of Cleistocalyx operculatus and has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains,H1N1 and H9N2. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor . It has the role of plant metabolite . Its functional parent is isoflavone . It is also related to or classified as hydroxyisoflavone , methoxyisoflavone .
The molecule CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate in which the chiral centre has S configuration. It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate  .
The molecule [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C [H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C is A lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexadecanoic (palmitic) acid. It is also related to or classified as lanosteryl ester  .
The molecule C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O is a proanthocyanidin isolated form Ephedra sinica. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.
The molecule [C@@H]1(OC([C@@H]([C@H]1O)O)=O)CO [C@@H]1(OC([C@@H]([C@H]1O)O)=O)CO is D-xylono-1,4-lactone. It has the role of mouse metabolite . Its functional parent is D-xylonic acid . It is also related to or classified as xylonolactone .
The molecule CC[C@H]1C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O[C@H](C[C@H](/C=C(/C[C@@H](C(=O)N1)C)\\C)C)C)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of phenols, a cyclodepsipeptide, an organobromine compound and a member of indoles.
The molecule OCc1ccc(cc1)S([O-])(=O)=O OCc1ccc(cc1)S([O-])(=O)=O is an arenesulfonate that is the conjugate base of 4-(hydroxymethyl)benzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is also related to or classified as arenesulfonate oxoanion .
The molecule COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23 COc1cc2ccnc3C(=O)c4cc5OCOc5cc4-c(c1OC)c23 is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . Its functional parent is aporphine . It is also related to or classified as oxoaporphine alkaloid , aromatic ether , oxacycle , organic heteropentacyclic compound , alkaloid antibiotic .
The molecule CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO is A (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid which has S-configuration at the chiral centre. It is a conjugate acid of (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate . It is also related to or classified as (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid  .
The molecule OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1 OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1 is A butenolide that is furan-2(5H)-one which is substituted by a phenyl group at position 3, a benzyl group at position 4, and a hydroxy group at position 5 (the (-)-enantiomer). A secondary metabolite obtained from Aspergillus nidulans. It has the role of Aspergillus metabolite . It is also related to or classified as butenolide  . It is also related to or classified as cyclic acetal .
The molecule [O-][V](=O)([O-])[O-].[Na+].[Na+].[Na+] is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-).
The molecule CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O is an ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.
The molecule COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23 COc1cc2ccnc3C(=O)c4ccccc4-c(c1OC)c23 is Lysicamine. It has the role of metabolite . It is also related to or classified as oxoaporphine alkaloid , alkaloid antibiotic .
The molecule CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O is A oxa fatty acid anion and the conjugate base of colnelenic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , oxa fatty acid anion , polyunsaturated fatty acid anion .
The molecule CS([O-])(=O)=O.C[n+]1ccccc1\C=N\O CS([O-])(=O)=O.C[n+]1ccccc1\C=N\O is pralidoxime mesylate. It has the role of cholinergic drug . It has the role of cholinesterase reactivator . It is also related to or classified as methanesulfonate salt , pyridinium salt .
The molecule C1=CC=C(C=C1)C2C(=O)N=C(O2)N is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity. It has a role as a central nervous system stimulant.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(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 CCCCCCCCCCCCCCCCCCCCCCCC(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 A 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyhexacosanoic acid. Its functional parent is 3-hydroxyhexacosanoic acid . It is a conjugate acid of 3-hydroxyhexacosanoyl-CoA(4-) . It is also related to or classified as 3-hydroxy fatty acyl-CoA  .
The molecule OCc1c(F)c(F)c(F)c(F)c1F OCc1c(F)c(F)c(F)c(F)c1F is an organofluorine compound that is benzyl alcohol substituted  by fluoro groups at positions 2, 3, 4, 5 and 6.  It is also related to or classified as organofluorine compound  . It is also related to or classified as benzyl alcohols .
The molecule CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3NC(=O)[C@H](C)C\3=C\C)C(C)=C/2CCC([O-])=O)c(CCC([O-])=O)c1C is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as linear tetrapyrrole anion .
The molecule C(CCC(=O)O)CC(=O)C(=O)O is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. It derives from a pimelic acid. It is a conjugate acid of a 2-oxopimelate(2-).
The molecule COc1cccc2C(=O)c3[nH]c(=O)cc(C)c3C(=O)c12 COc1cccc2C(=O)c3[nH]c(=O)cc(C)c3C(=O)c12 is 6-methoxy-4-methylbenzo[g]quinoline-2,5,10(1H)-trione. It has the role of metabolite . It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound .
The molecule CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC(O)=O is A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid in which the E-hydrogen at position 9 is substituted by a (1E,3Z,6Z)-nona-1,3,6-trien-1-yloxy group. It is a conjugate acid of colnelenate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , divinyl ether fatty acid .
The molecule [Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O is a lithium salt that is the anhydrous form of the trilithium salt of citric acid. The tetrahydrate form is used as a source of lithium for the treatment of anxiety disorders, bipolar disorder, and depression. It contains a citrate(3-).
The molecule C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O is a cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has a role as an anti-ulcer drug. It is a tautomer of a cetraxate zwitterion.
The molecule [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\C=C\C(=C)C(C)C [H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)[C@H](C)\C=C\C(=C)C(C)C is A sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It is also related to or classified as sterol ester  .
The molecule N[C@@H](CC(Cl)=C)C([O-])=O N[C@@H](CC(Cl)=C)C([O-])=O is L-2-amino-4-chloropent-4-enoate. Its functional parent is pent-4-enoate . It is also related to or classified as L-alpha-amino acid anion  .
The molecule N[C@@H](CCCC([O-])=O)C([O-])=O N[C@@H](CCCC([O-])=O)C([O-])=O is L-2-aminoadipate(2-). Its functional parent is adipate(2-) . It is also related to or classified as oxo dicarboxylate .
The molecule C(C(C(F)(F)F)(F)F)(C(N(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F is an organofluorine compound that is tributylamine in which all the hydrogens have been replaced by fluorine atoms. It has a role as a member of greenhouse gas, a solvent and a blood substitute. It derives from a tributylamine.
The molecule C(OCC1=CC=CO1)C1=CC=CO1 C(OCC1=CC=CO1)C1=CC=CO1 is A member of the class of furans that is furan which is substituted by a (furan-2-ylmethoxy)methyl group at position 2. It has the role of flavouring agent . It has the role of plant metabolite . It has the role of bacterial xenobiotic metabolite .  It is also related to or classified as ether  . It is also related to or classified as furans .
The molecule COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC COc1cc2CC[n+]3cc4cc(OC)c(OC)cc4cc3-c2cc1OC is Pseudopalmatine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O is A synthetic seven-membered oligopeptide comprising N-acetyl-3-cyclohexyl-L-alanyl, L-arginyl, L-alanyl, L-methionyl, L-alanyl, L-seryl and L-leucinamide residues coupled in sequence. It is also related to or classified as oligopeptide  .
The molecule OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O is A beta-D-glucoside consisting of (R)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. Its functional parent is (R)-prunasin . It is also related to or classified as nitrile  . It is also related to or classified as beta-D-glucoside  .
The molecule C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O is a monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has a role as a plant metabolite and a radical scavenger. It is a 4-hydroxybenzoate ester, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, an O-acyl carbohydrate and an alpha-D-glucoside.
The molecule CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O is a N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a N-acylsphingosine and a N-stearoyl-sphingoid base. It derives from an octadecanoic acid.
The molecule [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2 [H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CCC(=O)C2 is the 5alpha-stereoisomer of  4,5-dihydrocortisone. It is also related to or classified as 3-oxo-5alpha-steroid  . It is also related to or classified as 4,5-dihydrocortisone  . It is also related to or classified as primary alpha-hydroxy ketone  .
The molecule COc1cc2c[n+]3CCc4cc(OC)c(OC)cc4-c3cc2cc1O COc1cc2c[n+]3CCc4cc(OC)c(OC)cc4-c3cc2cc1O is Dehydrocorytenchine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O is an oxo fatty acid anion and the conjugate base of colneleic acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as straight-chain fatty acid anion , oxa fatty acid anion , polyunsaturated fatty acid anion .
The molecule [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O [H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC=C(C)C)[C@@]1(C)CCC(=O)C2C(O)=O is A 3-oxo steroid, the structure of which is that of zymosterol, carboxy-substituted at C-4, and in which the 3-hydroxy function has been oxidised to an oxo group. Its functional parent is zymosterol . It is a conjugate acid of 3-dehydro-4-carboxyzymosterol(1-) . It is also related to or classified as 3-oxo steroid  .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-galactosyl residue at the 3-position It is an amino disaccharide and a D-Galp-(1->3)-D-GalpNAc.
The molecule N[C@@H](CCCC(=O)C(O)=O)C(O)=O N[C@@H](CCCC(=O)C(O)=O)C(O)=O is (S)-2-amino-6-oxopimelic acid. Its functional parent is pimelic acid . It is a conjugate acid of (S)-2-amino-6-oxopimelate . It is also related to or classified as oxo dicarboxylic acid .
The molecule C1=CC=C(C=C1)N=C=O is an isocyanate composed of a benzene ring bearing a single isocyanato substituent. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of benzenes.
The molecule [H]C(=O)CCC[C@H](N)C(O)=O [H]C(=O)CCC[C@H](N)C(O)=O is an optically active form of allysine having L-configuration. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as allysine  . It is also related to or classified as aminoadipate semialdehyde , non-proteinogenic L-alpha-amino acid .
The molecule OCc1ccc(cc1)S(O)(=O)=O OCc1ccc(cc1)S(O)(=O)=O is 4-(hydroxymethyl)benzenesulfonic acid. It is a conjugate acid of 4-(hydroxymethyl)benzenesulfonate . It is also related to or classified as arenesulfonic acid .
The molecule COc1cc2CC[n+]3cc4c(OC)c(O)ccc4cc3-c2cc1OC COc1cc2CC[n+]3cc4c(OC)c(O)ccc4cc3-c2cc1OC is Dehydrocorydalmine. It has the role of metabolite . It is also related to or classified as alkaloid  .
The molecule CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O CCCCC\C=C/C=C/O\C=C\CCCCCCC(O)=O is A long-chain, divinyl ether fatty acid composed of 8-nonenoic acid having the E- hydrogen at position 9 substituted by a (1E,3Z)-nona-1,3,-dien-1-yloxy group. It is a conjugate acid of colneleate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , divinyl ether fatty acid .
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(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 CCCCCCCCCCCCCCCCCCCCCCCC(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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-)  . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-)  .
The molecule CC(C[NH3+])C(=O)[O-] is zwitterionic form of 3-aminoisobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutyric acid.