mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)N</smiles> is a gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. It is a gamma-amino acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid, an enone and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 5-amino-5-deoxy-3-dehydroshikimic acid zwitterion.
The molecule <smiles>OC[C@@H]1OC(=O)[C@H](O)[C@H]1O</smiles> is L-arabinono-1,4-lactone. Its functional parent is L-arabinonic acid. It is also related to or classified as arabinono-1,4-lactone.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Mg+2]</smiles> is the conjugate base of magnesium protoporphyrin, formed by deprotonation of the carboxyethyl groups at C-13 and C-17. It is the principal species at pH 7.3. It is a conjugate base of a magnesium protoporphyrin.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]</smiles> is cauferoside. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>[O-]C(=O)C(F)(F)F.CCCCCCCC\C=C/CCCCCCCCOCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OCCCCCCCC\C=C/CCCCCCCC</smiles> is A quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-dioleyloxypropyl group, a [2-(sperminecarboxamido)ethyl group, and two methyl groups, and in which the positive charged is balanced by a trifluoroacetate anion. It is also related to or classified as substituted spermine, quaternary ammonium salt.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NO</smiles> is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-valine. It is a N-hydroxy-alpha-amino-acid anion, a member of hydroxylamines and a monocarboxylic acid anion. It is a conjugate base of a N-hydroxy-L-valine.
The molecule <smiles>O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)CO)CO)C3C(O)C(O)C(OC3OC4=C(OC=5C(C4=O)=C(O)C=C(OC6OC(C(O)C(O)C6O)C)C5)C7=CC(O)=C(O)C=C7)CO</smiles> is Quercetin 3-sophorotrioside 7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(CCCCCCCCCC(=O)O)O</smiles> is a medium-chain fatty acid that is lauric acid substituted at position 11 by a hydroxy group. It has a role as a metabolite. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of an 11-hydroxylaurate.
The molecule <smiles>CSCCCC(O)(CC(O)=O)C(O)=O</smiles> is the 2-(3-methylthiopropyl) derivative of malic acid. It is a conjugate acid of 2-(3-methylthiopropyl)malate(2-). It is also related to or classified as 2-(omega-methylthio)alkylmalic acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@H](O)C(C)(C)[C@@]12[H]</smiles> is Gumoside B. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>[NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is also related to or classified as 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate .
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). Isolated from Symplocos lancifolia and Juglans sinensis, it exhibits antioxidant and antimicrobial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O</smiles> is a sesquiterpene lactone obtained by formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with the 8-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is a primary alcohol, an azulenofuran, a cyclic terpene ketone, an enone, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid and a lactucin.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O</smiles> is testolic acid. It is a conjugate acid of testolate. It is also related to or classified as seco-androstane.
The molecule <smiles>[H][C@]1(O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1CC(=C)[C@@H](COc2ccc3ccc(=O)oc3c2)[C@]2(C)CC[C@@H](O)C(C)(C)[C@@]12[H]</smiles> is Gumoside A. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>[NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is also related to or classified as 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate .
The molecule <smiles>C(CCNC(=O)CNC(=O)CN)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid consisting of L-lysine, to the epsilon amino group of which is attached a glycylglycine dipeptide through an isopeptide bond.
The molecule <smiles>C[C@H](CO)O</smiles> is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (S)-propane-1,2-diol.
The molecule <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of (S)-malyl alpha-D-glucosaminide; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion, organic molecular entity.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8S,9S,10S)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NC</smiles> is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide.
The molecule <smiles>OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A D-galacturonic acid having a 4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid moiety attached at the 4-position. It is a conjugate acid of 4-(4-deoxy-beta-D-gluc-4-enosyluronate)-D-galacturonate(2-). It is also related to or classified as 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid .
The molecule <smiles>C[C@]1(O)C=CC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1</smiles> is Gumosin. It has the role of metabolite. It is also related to or classified as coumarins.
The molecule <smiles>[NH3+]C1C(C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O</smiles> 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 also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-phenoxybenzoic acid with the amino group of (pyridin-2-yl)methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, an aromatic ether and a member of pyridines.
The molecule <smiles>OC[C@H](O)C(O)[C@@H](O)CO</smiles> is the L-enantiomer of arabinitol. 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 arabinitol.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)N)O</smiles> is the simplest member of the class of salicylamides derived from salicylic acid. It has a role as a non-narcotic analgesic and an antirheumatic drug. It is a member of salicylamides and a member of phenols.
The molecule <smiles>CC[NH2+]CC([O-])=O</smiles> is zwitterionic form of N-ethylglycine. It is also related to or classified as N-alkylglycine zwitterion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1</smiles> is (-)-3-O-palmitoylloliolide. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>[NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is also related to or classified as 6-ammonio-5-oxocyclohex-2-ene-1-carboxylate .
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C</smiles> is conjugate base of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a steroid acid anion and a carboxylic acid anion. It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is tricosanoic acid substituted by a hydroxy group at position 2. It has a role as a marine metabolite and an animal metabolite. It derives from a tricosanoic acid. It is a conjugate acid of a 2-hydroxytricosanoate.
The molecule <smiles>CN1C(C(C(C(C1=O)O)C2=CC=CC=C2)C3=CC=CC=C3)OC</smiles> is a member of the class of piperidones that is 1-methylpiperidin-2-one in which a hydrogen at positions 3,4,5 and 6 has been replaced by hydroxy, phenyl, phenyl and methoxy groups, respectively. It has a role as a plant metabolite. It is a delta-lactam, a secondary alcohol and a member of piperidones.
The molecule <smiles>COc1c2OC(=O)[C@](C)(O)c2c(COC(=O)C(\C)=C/C)c2c(C)cccc12</smiles> is 14-angeloyloxy-11alpha-hydroxy-Omethyl-1,2,3,4-tetrahydrocacalolide. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>N[C@@H]1[C@H](C=CCC1=O)C(O)=O</smiles> is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid .
The molecule <smiles>CCCCCCC(C)C(C(=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)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylnonanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylnonanoyl-CoA(4-).
The molecule <smiles>NCC(N)C([O-])=O</smiles> is 3-aminoalaninate. Its functional parent is alaninate. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)O)S</smiles> is a phosphorothioate oligonucleotide consisting of six deoxyguanosine, four deoxycytidine, five deoxyadenosine and six thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-A-G-T-C-T-A-T-T-A-C-T-G-T-G-C-G-A-G-A. It has a role as an antigen and an antisense oligonucleotide.
The molecule <smiles>[H][C@@]12O[C@]1([H])C(=O)c1c(OC)c3occ(C)c3c(COC(=O)C(\C)=C/C)c1[C@H]2C</smiles> is 14-angeloyloxy-2alpha,3alpha-epoxy-1-oxo-O-methylcacalol. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>N[C@H]1[C@@H](C=CCC1=O)C(O)=O</smiles> 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 also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid .
The molecule <smiles>CC(=O)NCCCC(O)=O</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the monoacetylation of the nitrogen of GABA. It has the role of metabolite. It is a conjugate acid of 4-acetamidobutanoate. It is also related to or classified as N-acyl-gamma-aminobutyric acid . It is also related to or classified as acetamides.
The molecule <smiles>CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC</smiles> is an organic heterotricyclic compound and an organooxygen compound. It has a role as a metabolite and a oneirogen.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)C=C[C@@H]5O)[C@@H]6[C@H]([C@@H]1CC(=O)[C@@H]6C3)O</smiles> is Amphiepicoccin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)CC=C.Br</smiles> is a hydrobromide salt prepared from N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. High affinity, selective dopamine D1-like receptor agonist. Ki values are 3.2, 3.1, 186, 66, 335, 1167, 1251 and 1385 nM at recombinant D1, D5, D2, D3, D4, 5-HT2A, alpha1A and alpha1B receptors respectively. Stimulates adenylyl cyclase (EC50 = 65 nM) but not phosphoinositide hydrolysis. Induces extreme arousal and hyperlocomotion following subcutaneous administration in monkeys. It has a role as a dopamine agonist and a prodrug. It contains a N-allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).
The molecule <smiles>Nc1ccc2cc3ccc(N)cc3nc2c1</smiles> is an aminoacridine that is acridine that is substituted by amino groups at positions 3 and 6. A slow-acting bacteriostat that is effective against many Gram-positive bacteria (but ineffective against spores), its salts were formerly used for treatment of burns and infected wounds. It has the role of chromophore. It has the role of intercalator. It has the role of antibacterial agent. It has the role of antiseptic drug. It has the role of carcinogenic agent. It is also related to or classified as aminoacridines.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H][C@@]12O[C@]1([H])[C@@H](O)c1c(OC)c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c1[C@H]2C</smiles> is 14-angeloyloxy-2alpha,3alpha-epoxy-1beta-hydroxydeltonorcacalol. It has the role of metabolite. It is also related to or classified as tetralins.
The molecule <smiles>N[C@H]1[C@H](C=CCC1=O)C(O)=O</smiles> is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol-1-phospho-N-(2-hydroxyhexacosanoyl)phytosphingoid(1-) in which the sphingoid base portion contains 18 carbons. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)/C=C/C2=CC=C(C=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {(2E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl}-group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4</smiles> is LSM-42302. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CC(=O)[C@@H]2C=C1C[C@H]3CN[C@@H](CC4=C[C@H]2C(=O)CC4)CN3</smiles> is an organic heterotetracyclic compound that is (1R,1'R)-[1,1'-bi(cyclohex-2-en-1-yl)]-6,6'-dione in which position 3 of each ring is joined to a methyl substituent of (2S,5S)-dimethylpiperazine. It is an organic heterotetracyclic compound, a bridged compound, a cyclic ketone, a member of piperazines and an azamacrocycle. It is a conjugate base of a (1S,7R,8R,14S)-6,9-dioxo-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-dien-15-ium.
The molecule <smiles>COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)[C@@H](O)C=Cc12</smiles> is 14-angeloyloxy-3beta-hydroxydeltonorcacalol. It has the role of metabolite. It is also related to or classified as naphthols.
The molecule <smiles>N[C@@H]1[C@@H](C=CCC1=O)C(O)=O</smiles> is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have R-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid .
The molecule <smiles>O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A taxifolin that has (2R,3R)-configuration. It has the role of metabolite. It is a conjugate acid of (+)-taxifolin(1-). It is also related to or classified as taxifolin .
The molecule <smiles>C1=CNC=C1</smiles> is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a pyrrole and a secondary amine. It is a tautomer of a 2H-pyrrole and a 3H-pyrrole.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=CC=C3)CO</smiles> is 2',4',6'-Trihydroxydihydrochalcone 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-selenocysteine residues. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-selenocysteine(1-).
The molecule <smiles>C1CC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is [(2S,3S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).
The molecule <smiles>COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)CC=Cc12</smiles> is 14-angeloyloxydeltonorcacalol. It has the role of metabolite. It is also related to or classified as naphthols.
The molecule <smiles>NC1C(C=CCC1=O)C(O)=O</smiles> is A cyclic ketone consisting of cyclohex-3-en-1-one substituted at position 5 by a carboxy group and position 6 by an amino group. It is also related to or classified as beta-amino acid, cyclic ketone.
The molecule <smiles>CC(=O)NCCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 4-acetamidobutanoic acid, arising from deprotonation of the carboxy group. It has the role of human metabolite. Its functional parent is butyrate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)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)NC(=O)C)O)O)O</smiles> is a branched amino pentasaccharide comprised of a linear chain of beta-D-galactose, N-acetyl-alpha-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucosyl residue linked (1->2) to the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCCC(C)C</smiles> is A 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is lanosterol.  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>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]([C@H](CO)O)[C@@H]([C@@H](CO)O)O)CO)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-L-fucopyranose, beta-D-galactopyranose, and D-glucitol joined in sequence by (1->2) and (1->3) glycosidic bonds. It derives from a D-glucitol and an alpha-L-Fucp-(1->2)-beta-D-Galp.
The molecule <smiles>O1[C@@]23[C@]4([C@@]([C@](CC(=O)C4O)(C(O)CC(OC)=O)C)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=5C=COC5)C)[H])C</smiles> is Retrocalamin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.