anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCC[C@H](C(=O)O)N is a 2-aminopentanoic acid that has R-configuration. It is a D-alpha-amino acid and a 2-aminopentanoic acid. It is an enantiomer of a L-2-aminopentanoic acid.
The molecule [H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 [H]C(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 is A member of the class of  adenosines that is 5'-dehydro derivative of adenosine. It is also related to or classified as adenosines .
The molecule [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2 [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)OC(C)=O)O2 is 25-O-acetylcimigenol 3-O-alpha-L-arabinopyranoside. It has the role of metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule Oc1cc(Cl)c(Cl)cc1Cl Oc1cc(Cl)c(Cl)cc1Cl is A trichlorophenol carrying chloro groups at positions 2, 4 and 5. It is also related to or classified as trichlorophenol .
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)CCCCC(=O)O)O is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It derives from an adipic acid and a hexanoyl-CoA. It is a conjugate acid of an adipoyl-CoA(5-).
The molecule [H]O[Te]([O-])([O-])(O[H])(O[H])O[H] [H]O[Te]([O-])([O-])(O[H])(O[H])O[H] is orthotellurate(2-). It is a conjugate acid of orthotellurate(3-) . It is also related to or classified as orthotellurate ion .
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O is a branched amino hexasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine residues, linked sequentially (1->4), (1->3), and (1->4), to each N-acetyl-D-glucosamine residue of which is linked an alpha-L-fucosyl residue, the linkages being (1->4) to the reducing-end N-acetyl-D-glucosamine residue and (1->3) to the more distal N-acetyl-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2)OC(C)=O [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)[C@@H](C[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2)OC(C)=O is Cimiracemoside D. It has the role of metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
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[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O is a trisaccharide composed of a beta-L-rhamnosyl residue linked (1->4) to a beta-D-glucosyl residue which is in turn linked (1->4) to beta-D-galactose.
The molecule OC(=O)c1ccccc1F OC(=O)c1ccccc1F is A 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a conjugate acid of 2-fluorobenzoate .  It is also related to or classified as 2-halobenzoic acid  . It is also related to or classified as fluorobenzoic acid .
The molecule [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2 [H][C@@]12C[C@@H](C)[C@]3([H])[C@@]4(C)CC[C@@]56C[C@@]55CC[C@H](O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@]5([H])CC[C@@]6([H])[C@]4(C)[C@@H](O)[C@]3(O[C@@H]1C(C)(C)O)O2 is Cimigenol 3-O-beta-D-xylopyranoside. It has the role of metabolite .  It is also related to or classified as glycoside  . It is also related to or classified as cucurbitacin .
The molecule CC(C)OC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC(=C(C=C2)OC)OC CC(C)OC(=O)C1=C(N=CC=C1)SCC(=O)NC2=CC(=C(C=C2)OC)OC is 2-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid propan-2-yl ester. It is also related to or classified as secondary carboxamide  . It is also related to or classified as isopropyl ester  . It is also related to or classified as dimethoxybenzene .
The molecule Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O is 2,3-dihydroxy-DDT. It has the role of mouse metabolite . Its functional parent is DDT . It is also related to or classified as chlorocatechol , monochlorobenzenes .
The molecule CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F is a member of the class of phenothiazines that is phenothiazine having a trifluoromethyl subsitituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as a dopaminergic antagonist, an antiemetic, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor, a calmodulin antagonist and a phenothiazine antipsychotic drug. It is a N-alkylpiperazine, a N-methylpiperazine, a member of phenothiazines and an organofluorine compound.
The molecule CC(C)(O)CCC1=CC=CC=C1 CC(C)(O)CCC1=CC=CC=C1 is A tertiary alcohol that is benzene substituted by a 3-hydroxy-3-methylbutyl group. It has the role of flavouring agent . It has the role of fragrance .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as benzenes .
The molecule C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=C(C=CC5=CC=CC=C54)OC3=O)C=O C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=C(C=CC5=CC=CC=C54)OC3=O)C=O is 3-(3-oxo-2-benzo[f][1]benzopyranyl)-1-phenyl-4-pyrazolecarboxaldehyde. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])OC(C)(C)[C@@H](O)[C@@]6(O)O[C@@]5([H])C[C@@]4(C)C2=CC[C@@]3([H])C1(C)C [H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22C[C@@H](OC(C)=O)[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])OC(C)(C)[C@@H](O)[C@@]6(O)O[C@@]5([H])C[C@@]4(C)C2=CC[C@@]3([H])C1(C)C is Cimiracemoside F. It has the role of metabolite . It is also related to or classified as triterpenoid  .
The molecule CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=CC3=CC=CC=C32)C CC1=CC(=C(C(=O)N1)C(=O)C=CC2=CC=CC3=CC=CC=C32)C is 4,6-dimethyl-3-[3-(1-naphthalenyl)-1-oxoprop-2-enyl]-1H-pyridin-2-one. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .
The molecule O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A trisaccharide that is D-galactopyranose in which the hydroxy groups at positons 3 and 4 have been converted into the corresponding beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is also related to or classified as oligosaccharide  .
The molecule [NH3+][C@@H](CCC([O-])=O)C([O-])=O [NH3+][C@@H](CCC([O-])=O)C([O-])=O is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group. It has the role of EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor . It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is a conjugate acid of L-glutamate(2-) . It is also related to or classified as glutamate(1-)  .
The molecule C1=CC=C2C(=C1)C(=O)C(=CO2)/C=N/NC(=O)C3=CN=CC=C3 is a carbohydrazide that is nicotinohydrazide in which the terminal nitrogen has undergone formal condensation with the aldehyde group of 4-oxo-4H-chromene-3-carbaldehyde. It is an inhibitor of STAT5 (Signal Transducer and Activator of Transcription 5) protein. It has a role as a signal transducer and activator of transcription 5 protein inhibitor. It is a carbohydrazide, a member of chromones and a member of pyridines.
The molecule NNC(=O)c1ccncc1 NNC(=O)c1ccncc1 is A carbohydrazide obtained by formal condensation between pyridine-4-carboxylic acid and hydrazine. It has the role of antitubercular agent . It has the role of drug allergen . Its functional parent is isonicotinic acid . It is also related to or classified as carbohydrazide  .
The molecule C/C/1=C\\CCC(=C)[C@@H]2CC([C@@H]2CC1)(C)C is a sesquiterpene with a [7.2.0]-bicyclic structure comprising fused 9- and 4-membered rings, with a cis-ring junction, a methylidene group at position 9, and methyl groups at positions 3, 11, and 11. It has a role as a metabolite. It is a sesquiterpene and an ortho-fused bicyclic hydrocarbon.
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN[C@@H](CO2)C)C)OC)C is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COCC1=CC(=C(C=C1)OC)OC is a dimethoxybenzene that is the methyl ether derivative of veratryl alcohol. It derives from a (3,4-dimethoxyphenyl)methanol.
The molecule C([C@@H]1[C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)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)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O)O is a heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR (aManR = 2,5-anhydro-D-mannitol). It is an amino octasaccharide, an oligosaccharide sulfate and a heparan sulfate octasaccharide.
The molecule S([C@@]1(NC(=O)[C@](OC)(CO)NC1=O)CC=2C3=C(C=CC=C3)NC2)C S([C@@]1(NC(=O)[C@](OC)(CO)NC1=O)CC=2C3=C(C=CC=C3)NC2)C is Chetocochliodin E. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC(=O)N[C@@H](CC1=CN=CN1)C(=O)[O-] is the conjugate base of N-acetyl-L-histidine; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a histidinate derivative. It is a conjugate base of a N-acetyl-L-histidine.
The molecule CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+] CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+] is A cationic sphingoid obtained by the protonation of the amino group of 1-deoxy-3-dehydrosphinganine; major species at pH 7.3. It is a conjugate acid of 1-deoxy-3-dehydrosphinganine . It is also related to or classified as Deoxysphingoid base , cationic sphingoid .
The molecule CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO is A glycosylgalactose derivative consisting of D-galactose having a beta-D-N-acetylgalactosaminyl residue attached at the 4-position. It is also related to or classified as amino disaccharide , glycosylgalactose derivative .
The molecule C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CC[C@]5([C@@]4(C[C@@H]6[C@H]5[C@@H]7[C@@H](CCC6=C)C(=C)C(=O)O7)O)O)OC(=O)C2=C is a sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a spiro compound and a sesquiterpene lactone.
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]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule N[C@@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O N[C@@H](CCCCNC(=O)CCCCC1CCSS1)C(O)=O is an N(6)-acyl-L-lysine where the N(6)-acyl group is lipoyl. It is also related to or classified as N(6)-acyl-L-lysine  .
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(=O)C4=CC=CC=C4Cl)=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(=O)C4=CC=CC=C4Cl)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is an acyl-CoA(4-) that is the tetraanion of 2-chlorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 2-chlorobenzoate . It is also related to or classified as acyl-CoA(4-)  .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#28. It derives from an oscr#28. It is a conjugate acid of an oscr#28-CoA(4-).
The molecule CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)SCCC(=O)O)C is a steroid acid consisting of progesterone having a 2-carboxyethylthio group at the 7alpha-position. It is a steroid acid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a steroid sulfide and a monocarboxylic acid. It derives from a progesterone.
The molecule N[C@@H](CC(O)=O)c1ccccc1 N[C@@H](CC(O)=O)c1ccccc1 is an optically active form of 3-amino-3-phenylpropanoic acid having S-configuration. It is also related to or classified as 3-amino-3-phenylpropanoic acid  .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F is 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O [H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H])=NOCC(O)=O is the oxime O-ether formed from testosterone and (aminooxy)acetic acid. Its functional parent is testosterone . It is also related to or classified as oxime O-ether  .
The molecule C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=CC6)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=CC6)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O is major microspecies at pH 7.3. It is a conjugate acid of beta-colubrine . It is also related to or classified as indole alkaloid cation .
The molecule CC(=O)CC(=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 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a butyryl-CoA and an acetoacetic acid. It is a conjugate acid of an acetoacetyl-CoA(4-).
The molecule NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC(=CC=C4)O)=O)[O-])[C@@H](O)[C@H]3O NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC(=CC=C4)O)=O)[O-])[C@@H](O)[C@H]3O is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 3-hydroxybenzoyl-AMP; major microspecies at pH 7.3. Its functional parent is 3-hydroxybenzoate . Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as organophosphate oxoanion .
The molecule CC1=NC=C(C(=C1O)CO)CO is a hydroxymethylpyridine with hydroxymethyl groups at positions 4 and 5, a hydroxy group at position 3 and a methyl group at position 2. The 4-methanol form of vitamin B6, it is converted intoto pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a monohydroxypyridine, a vitamin B6, a member of methylpyridines and a hydroxymethylpyridine.
The molecule N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of N(6)-methyl-AMP. Its functional parent is adenosine 5'-monophosphate(2-) . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .
The molecule CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@H]1C)C)OC)C is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C2C(=C1)C(=CN2)CC(=O)N is a member of the class of indoles that is acetamide substituted by a 1H-indol-3-yl group at position 2. It is an intermediate in the production of plant hormone indole acetic acid (IAA). It has a role as a fungal metabolite, a bacterial metabolite and a plant metabolite. It is a N-acylammonia, a monocarboxylic acid amide and a member of indoles. It derives from an acetamide.
The molecule NC(CC(O)=O)c1ccccc1 NC(CC(O)=O)c1ccccc1 is A beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is also related to or classified as beta-amino acid .
The molecule COC(=O)CSC1=C(C=C(C(=C1)N2C(=O)N3CCCCN3C2=S)F)Cl is a triazolopyridazine that is tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine which is substituted at positions 1, 3, and 4 by oxo, sulfanyl and 4-chloro-2-fluoro-5-[(2-methoxy-2-oxoethyl)sulfanyl]phenyl groups, respectively. The active metabolite of the proherbicide fluthiacet-methyl. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide. It is an aryl sulfide, a member of monochlorobenzenes, a member of monofluorobenzenes, a triazolopyridazine, a methyl ester and a thiocarbonyl compound.
The molecule O=C1CN=C(O1)c1ccccc1 O=C1CN=C(O1)c1ccccc1 is A 1,3-oxazole having a phenyl substituent at the 2-position and an oxo group at the 5-position. Note that phenyloxazolone is commonly used as a synonym for 4-(ethoxymethylene)-2-phenyloxazol-5-one (PhOx). It is also related to or classified as 1,3-oxazoles .
The molecule C1=CC=C(C=C1)C(=O)CCCC(=O)C(=O)O is a dioxo monocarboxylic acid consisting of 6-phenylhexanoic acid having the two oxo groups at the 2- and 6-positions. It derives from a hexanoic acid. It is a conjugate acid of a 2,6-dioxo-6-phenylhexanoate.
The molecule CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-] is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-nervonoyltaurine; major species at pH 7.3. It is a conjugate base of a N-nervonoyltaurine.
The molecule O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)C(O[C@@H]1CO)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 4 have each been converted to the corresponding alpha-D-glucopyranosyl derivative. Its functional parent is maltose . Its functional parent is nigerose . It is also related to or classified as glucotriose .
The molecule CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)COC)CCC(F)(F)F)CO is LSM-42602. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O)O)O is a hexuronate that results from the removal of a proton from the carboxy group of 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose. It is a monocarboxylic acid anion and a hexuronate. It is a conjugate base of a 2-O-(4-deoxy-beta-L-threo-hex-4-enopyranuronosyl)-alpha-L-rhamnopyranose.
The molecule [NH3+][C@@H](CC([O-])=O)c1ccccc1 [NH3+][C@@H](CC([O-])=O)c1ccccc1 is an optically active form of 3-ammonio-3-phenylpropanoate having (S)-configuration. It is also related to or classified as 3-ammonio-3-phenylpropanoate  .
The molecule CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O is an N-acyl-D-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It is also related to or classified as N-(3-oxododecanoyl)homoserine lactone  .
The molecule CCCCCC#CC(O)=O CCCCCC#CC(O)=O is an acetylenic fatty acid that is octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings. It is also related to or classified as acetylenic fatty acid , monounsaturated fatty acid .
The molecule C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC(=O)[O-])O is pentaanion of cis-3,4-didehydroadipoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a cis-3,4-didehydroadipoyl-CoA.
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-] is the conjugate base of estrone 3-sulfate; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an estrone 3-sulfate.
The molecule [H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12 [H]C(=CC([H])=C1Oc2ccccc2N1C)c1cc[n+](CCC(CCCC(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12 is the tetracation of YoYo-1 dye. It has the role of fluorochrome . It is also related to or classified as iminium ion , cyanine dye , quinolinium ion , benzoxazolium ion .
The molecule CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O is a fourth-generation siderophore cephalosporin antibiotic having {1-[2-(2-chloro-3,4-dihydroxybenzamido)ethyl]pyrrolidinium-1-yl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino side groups located at positions 3 and 7 respectively, developed to combat a variety of bacterial pathogens, including beta-lactam- and carbapenem-resistant organisms. It has a role as an antibacterial drug and a siderophore. It is a cephalosporin and a carboxylic acid.