anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)[C@@H](C(=O)[O-])NO 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 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 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 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 CC(CCCCCCCCCC(=O)O)O 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 CSCCCC(O)(CC(O)=O)C(O)=O CSCCCC(O)(CC(O)=O)C(O)=O 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 [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] [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] is Gumoside B. It has the role of metabolite . It is also related to or classified as glycoside  .
The molecule [NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O [NH3+][C@@H]1[C@H](C=CCC1=O)C([O-])=O 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 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 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 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 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 [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@](C)(O)[C@@]2([H])CCC(O)=O is testolic acid. It is a conjugate acid of testolate . It is also related to or classified as seco-androstane .
The molecule [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] [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] is Gumoside A. It has the role of metabolite . It is also related to or classified as coumarins .
The molecule [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O 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 C(CCNC(=O)CNC(=O)CN)C[C@@H](C(=O)O)N 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 C[C@H](CO)O 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 [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 [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 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 C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br C1CCN2[C@H](CN(C1)CC3=CC=CC=N3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)Br 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 CC(=O)NC 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 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 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 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 C[C@]1(O)C=CC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 C[C@]1(O)C=CC2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 is Gumosin. It has the role of metabolite . It is also related to or classified as coumarins .
The molecule [NH3+]C1C(C=CCC1=O)C([O-])=O [NH3+]C1C(C=CCC1=O)C([O-])=O 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 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 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 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 C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3 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 OC[C@H](O)C(O)[C@@H](O)CO OC[C@H](O)C(O)[C@@H](O)CO 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 C1=CC=C(C(=C1)C(=O)N)O 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 CC[NH2+]CC([O-])=O CC[NH2+]CC([O-])=O is zwitterionic form of N-ethylglycine. It is also related to or classified as N-alkylglycine zwitterion  .
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1 CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)(C)C2=CC(=O)O[C@]2(C)C1 is (-)-3-O-palmitoylloliolide. It has the role of metabolite . It is also related to or classified as benzofurans .
The molecule [NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O [NH3+][C@@H]1[C@@H](C=CCC1=O)C([O-])=O 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 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 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 CCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O 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 CN1C(C(C(C(C1=O)O)C2=CC=CC=C2)C3=CC=CC=C3)OC 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 COc1c2OC(=O)[C@](C)(O)c2c(COC(=O)C(\C)=C/C)c2c(C)cccc12 COc1c2OC(=O)[C@](C)(O)c2c(COC(=O)C(\C)=C/C)c2c(C)cccc12 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 N[C@@H]1[C@H](C=CCC1=O)C(O)=O N[C@@H]1[C@H](C=CCC1=O)C(O)=O 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 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 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 NCC(N)C([O-])=O NCC(N)C([O-])=O is 3-aminoalaninate. Its functional parent is alaninate . It is also related to or classified as alpha-amino-acid anion .
The molecule 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 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 [H][C@@]12O[C@]1([H])C(=O)c1c(OC)c3occ(C)c3c(COC(=O)C(\C)=C/C)c1[C@H]2C [H][C@@]12O[C@]1([H])C(=O)c1c(OC)c3occ(C)c3c(COC(=O)C(\C)=C/C)c1[C@H]2C 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 N[C@H]1[C@@H](C=CCC1=O)C(O)=O N[C@H]1[C@@H](C=CCC1=O)C(O)=O is A 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is also related to or classified as 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid  .
The molecule CC(=O)NCCCC(O)=O CC(=O)NCCCC(O)=O 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 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 is an organic heterotricyclic compound and an organooxygen compound. It has a role as a metabolite and a oneirogen.
The molecule 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 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 is Amphiepicoccin D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)CC=C.Br 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 Nc1ccc2cc3ccc(N)cc3nc2c1 Nc1ccc2cc3ccc(N)cc3nc2c1 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 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 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 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 [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 [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 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 N[C@H]1[C@H](C=CCC1=O)C(O)=O N[C@H]1[C@H](C=CCC1=O)C(O)=O 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 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 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 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 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 CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4 CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CN=CC=C4 is LSM-42302. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1CC(=O)[C@@H]2C=C1C[C@H]3CN[C@@H](CC4=C[C@H]2C(=O)CC4)CN3 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 COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)[C@@H](O)C=Cc12 COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)[C@@H](O)C=Cc12 is 14-angeloyloxy-3beta-hydroxydeltonorcacalol. It has the role of metabolite . It is also related to or classified as naphthols .
The molecule N[C@@H]1[C@@H](C=CCC1=O)C(O)=O N[C@@H]1[C@@H](C=CCC1=O)C(O)=O 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 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 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 C1=CNC=C1 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 O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=CC=C3)CO O1C(C(O)C(O)C(O)C1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=CC=C3)CO 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 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-] 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 C1CC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO C1CC1CN2[C@@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO 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 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 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 COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)CC=Cc12 COc1c(O)c(C(C)=O)c(COC(=O)C(\C)=C/C)c2[C@@H](C)CC=Cc12 is 14-angeloyloxydeltonorcacalol. It has the role of metabolite . It is also related to or classified as naphthols .
The molecule NC1C(C=CCC1=O)C(O)=O NC1C(C=CCC1=O)C(O)=O 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 CC(=O)NCCCC([O-])=O CC(=O)NCCCC([O-])=O 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 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 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 [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 [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 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 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 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 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 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 is Retrocalamin. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O Nc1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminouracil. Early intermediate in bacterial riboflavin synthesis. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . Its functional parent is ribitol . It is also related to or classified as aminouracil , hydroxypyrimidine .
The molecule CCCCCCCC(C)CCCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O CCCCCCCC(C)CCCCCCCC\C=C/CCCCCC[C@@H]1OC[C@H](N)[C@@H]1O is Penasin E. It has the role of metabolite . It is also related to or classified as monosaccharide  .
The molecule [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O is A 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is also related to or classified as 2,3-dihydro-3-hydroxyanthranilic acid zwitterion  .