anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O is A 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as jasmonic acid anion  . It is also related to or classified as Jasmonate derivatives .
The molecule C1=CC(=CC=C1C(=[NH2+])N)OCCCOC2=CC=C(C=C2)C(=[NH2+])N is a guanidinium ion obtained by protonation of both guanidino groups of propamidine. It is a conjugate acid of a propamidine.
The molecule C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has the role of mouse metabolite . Its functional parent is 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid . It is a conjugate acid of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .
The molecule C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCO C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCO is A hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic 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 , hydroxy monocarboxylic acid anion .
The molecule C[C@H]1[C@@H]([C@H]([C@H](C(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)O)O)O is a UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3. It is a conjugate base of an UDP-L-rhamnose.
The molecule CC(=O)OC(CC([O-])=O)C[N+](C)(C)C CC(=O)OC(CC([O-])=O)C[N+](C)(C)C is an O-acylcarnitine having acetyl as the acyl substituent. It has the role of human metabolite . Its functional parent is acetic acid . It is also related to or classified as O-acylcarnitine .
The molecule C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an organofluorine compound, an azaspiro compound, a member of piperidines, a tertiary amino compound and an aromatic ketone.
The molecule OC(=O)C1CCC(=O)CC1 OC(=O)C1CCC(=O)CC1 is A 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. Its functional parent is cyclohexanone . Its functional parent is cyclohexanecarboxylic acid . It is a conjugate acid of 4-oxocyclohexanecarboxylate . It is also related to or classified as cyclohexanones , 5-oxo monocarboxylic acid .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a polyanionic polymer.
The molecule C1=CC=C(C=C1)[C@@H](C(=O)O)N is the S stereoisomer of alpha-phenylglycine. It is an enantiomer of a D-alpha-phenylglycine. It is a tautomer of a L-alpha-phenylglycine zwitterion.
The molecule CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O is an oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. It has a role as a human metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15-oxo-ETE(1-).
The molecule C[C@H]([C@H](C(=O)O)N)O is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.
The molecule CC([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O is a dipeptide consisting of L-threonine substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
The molecule OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1 OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1 is A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has the role of epitope . Its functional parent is DOTA . It is also related to or classified as tetracarboxylic acid , azamacrocycle .
The molecule C([C@H](C(=O)[O-])N)O is the D-enantiomer of serinate. It is a conjugate base of a D-serine. It is an enantiomer of a L-serinate.
The molecule OCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O OCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O is an oxo carboxylic acid that is jasmonic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It has the role of plant metabolite . Its functional parent is jasmonic acid . It is a conjugate acid of 12-hydroxyjasmonate . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as primary alcohol  . It is also related to or classified as oxo carboxylic acid , cyclopentanones , olefinic compound .
The molecule C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\\C)OC(=O)C is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.
The molecule CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has a role as an androgen antagonist. It is an organochlorine compound and a diether. It derives from a bisphenol A and a glycerol.
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)CC(=O)C[N+](C)(C)C)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a 3-dehydrocarnitine. It is a conjugate acid of a 3-dehydrocarnityl CoA(3-).
The molecule [H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O [H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O is A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1=CC=C(C=C1)CC2=C(C3=NC(=CC(=O)N3N2)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl is a pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a pyrazolopyrimidine, a C-nitro compound and a member of monochlorobenzenes.
The molecule CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O is A glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. Its functional parent is beta-maltose . It is also related to or classified as glycoside  . It is also related to or classified as disaccharide derivative .
The molecule C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O is A HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is a conjugate acid of 19-HETrE(1-) . It is also related to or classified as HETrE , (omega-1)-hydroxy fatty acid .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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)NC(=O)C)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)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)NC(=O)C)O)O)O is a highly branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative, an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O is dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O is a disaccharide derivative, a cyanogenic glycoside and a gentiobioside. It has a role as a plant metabolite. It derives from a prunasin.
The molecule NC(Cc1c[nH]cn1)C(O)=O NC(Cc1c[nH]cn1)C(O)=O is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has the role of metabolite . It is a conjugate acid of histidinate(1-) .  It is also related to or classified as polar amino acid  . It is also related to or classified as alpha-amino acid  . It is also related to or classified as imidazoles , aromatic amino acid .
The molecule NC(=[NH2+])NCCC([O-])=O NC(=[NH2+])NCCC([O-])=O is zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen. It is also related to or classified as zwitterion  .
The molecule C=C1CC1C(C(C(=O)O)O)C(=O)O is a 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has a role as a plant metabolite. It is a 2-hydroxydicarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a malic acid.
The molecule C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O is A (omega-1)-hydroxy fatty acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid substituted at position 21 by a hydroxy group. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of 21-HDoHE(1-) . It is also related to or classified as hydroxydocosahexaenoic acid , (omega-1)-hydroxy fatty acid .
The molecule C1=CC=C(C=C1)CC(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of phenylacetic acid. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from an acetate. It is a conjugate base of a phenylacetic acid.
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO is A HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 20 by a hydroxy group. It has the role of human xenobiotic metabolite . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is a conjugate acid of 20-HETrE(1-) . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as HETrE .
The molecule C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is a conjugate base of an alpha-NAD(+).
The molecule O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O is A carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .
The molecule C[C@H]([NH3+])C(=O)N[C@@H](CS)C([O-])=O C[C@H]([NH3+])C(=O)N[C@@H](CS)C([O-])=O is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-alanyl-L-cysteine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .
The molecule CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)C is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-heptaprenylbenzoic acid.
The molecule CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35.C(C(=O)O)C(CC(=O)O)(C(=O)O)O is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.
The molecule CCCCNc1ccc(cc1)C(=O)OCCN(C)C CCCCNc1ccc(cc1)C(=O)OCCN(C)C is A benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has the role of local anaesthetic . It is also related to or classified as benzoate ester , tertiary amino compound .
The molecule CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/C)/C)/CO2 is a polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by Streptomyces spectabilis, it exhibits antiviral and antimalarial activity. It has a role as a bacterial metabolite, an antiplasmodial drug, an antiviral agent and a nematicide. It is a member of 4-pyranones, a C-nitro compound, a polyketide, a member of oxolanes and a ketene acetal. It derives from a deoxyspectinabilin.
The molecule CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O is a tRNA oligonucleotide comprised of a sequence of inosine, three adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
The molecule CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
The molecule [O-]S(=O)(=O)NC1CCCCC1 [O-]S(=O)(=O)NC1CCCCC1 is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has the role of human xenobiotic metabolite . It is also related to or classified as organic sulfamate oxoanion  .
The molecule C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3 is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an EC 3.4.21.37 (leukocyte elastase) inhibitor and an antimicrobial agent. It is a cyclodepsipeptide and a macrocycle.
The molecule C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C is A bile acid taurine conjugate derived from ursoodeoxycholic acid. It has the role of bone density conservation agent . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . It has the role of cardioprotective agent . It has the role of human metabolite . Its functional parent is ursodeoxycholic acid . It is a conjugate acid of tauroursodeoxycholate . It is also related to or classified as bile acid taurine conjugate .
The molecule CCC/C(=N\\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.
The molecule CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sphingomyelin d18:1 in which the acyl group specified is heneicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.
The molecule P(OCCC(C(O)=O)N)(=O)(O)O P(OCCC(C(O)=O)N)(=O)(O)O is an O-phosphoamino acid in which the amino acid specified is homoserine. It is also related to or classified as O-phosphoamino acid , homoserine derivative .
The molecule C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O is a D-glucose monophosphate in which the phosphate group is located at position 1. It has a role as a fundamental metabolite. It derives from a D-glucose and a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 1-phosphate(2-).
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C is a 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has a role as an androgen, a human urinary metabolite, a marine metabolite and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, an androstanoid and an 11-oxo steroid. It derives from a hydride of an androstane.
The molecule C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCC C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCC is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has the role of mouse metabolite . Its functional parent is butyric acid . It is a conjugate acid of S-butyryl-4'-phosphopantetheine(2-) . It is also related to or classified as S-acyl-4'-phosphopantetheine  .
The molecule C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O is an omega-hydroxy fatty acid that is linoleic acid in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has the role of fungal metabolite . It has the role of human xenobiotic metabolite . Its functional parent is linoleic acid . It is a conjugate acid of 18-hydroxylinoleate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  . It is also related to or classified as polyunsaturated fatty acid .
The molecule C1CC[NH+](CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N is a piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3. It is a conjugate acid of a pibutidine.
The molecule OC[C@@H](O)[C@H](O)CO OC[C@@H](O)[C@H](O)CO is the D-enantiomer of threitol. It has the role of human metabolite . It is also related to or classified as threitol .
The molecule [13NH3] is a (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has a role as a radioactive imaging agent.
The molecule CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.
The molecule C[N+](C)(C)C[C@H](O)CC(O)=O C[N+](C)(C)C[C@H](O)CC(O)=O is A carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of (R)-carnitine . It is also related to or classified as carnitinium  .
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)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.