anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC=C(C(=C1)CO)O is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It derives from a phenol and a benzyl alcohol.
The molecule C1CN[C@H](CN1)C(=O)N is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide.
The molecule CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O is A dipeptide formed from L-leucine and L-phenylalanine residues. It has the role of metabolite . Its functional parent is L-leucine . Its functional parent is L-phenylalanine . It is also related to or classified as dipeptide  .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe] is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferroheme c.
The molecule C[C@H]1CC[C@@H]([C@@H]2[C@@]13[C@H]2[C@@](CC3)(C)O)C(C)C is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
The molecule C[C@H]1[C@@H]([C@@H]([C@H]([C@H](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)NC(=O)C)O)N is a UDP-amino sugar having 4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine as the amino sugar component. It derives from a beta-L-altrose. It is a conjugate acid of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine(1-).
The molecule O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CC=CCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CC=CCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C is Muraminomicin C. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(S2)C=CC=C3 C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(S2)C=CC=C3 is 5-Chloropyridin-3-yl benzo[b]thiophene-2-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as 1-benzothiophenes .
The molecule CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO CCC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)CN3CCOCC3)C4=CC=CC=C4)CO is 1-[(2S,3R)-2-(hydroxymethyl)-6-[2-(4-morpholinyl)-1-oxoethyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-1-propanone. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC(=C(C=C1O)C(=O)O)O is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O is a fatty amide resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamic acid. It is a N-acyl-L-glutamic acid and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutamate(2-).
The molecule CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-39243. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC/C=C\\C/C=C\\C/C=C\\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 is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA.
The molecule O1[C@@H]([C@H](O)[C@H](O)C1O)[C@@H](O)CO O1[C@@H]([C@H](O)[C@H](O)C1O)[C@@H](O)CO is the furanose form of L-gulose. It is also related to or classified as L-gulose  .
The molecule CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and butanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a butyrate ester.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O is a mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-).
The molecule CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.
The molecule NCC(=O)SC[C@H](N)C(O)=O NCC(=O)SC[C@H](N)C(O)=O is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine.  It is also related to or classified as thioester  . It is also related to or classified as glycine derivative , L-cysteine derivative .
The molecule CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O is a beta-D-galactoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.
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)C4=CCCCC4=O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA.
The molecule C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O.C(/C=C/C(O)=O)([O-])=O C1(CC=2C(C(C3=C1SC=C3)=C4CC[NH+](CC4)C)=CC=CC2)=O.C(/C=C/C(O)=O)([O-])=O is an organoammonium salt consisting of equimolar amounts of ketotifen(1+) and fumarate(1-) ions. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is a non-bronchodilator anti-asthmatic drug. It has the role of H1-receptor antagonist . It has the role of anti-asthmatic drug . It is also related to or classified as organoammonium salt .
The molecule CC(=C)C(=O)OC is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has a role as an allergen and a polymerisation monomer. It is an enoate ester and a methyl ester. It derives from a methacrylic acid.
The molecule O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1 O1[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1 is Kaempferol 3-alpha-L-arabinopyranoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O is the (S)-enantiomer of reticuline. It has the role of EC 2.1.1.116 [3'-hydroxy-N-methyl-(S)-coclaurine 4'-O-methyltransferase] inhibitor . It is also related to or classified as reticuline  .
The molecule O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O O=C1OC[C@@]23O[C@@H]2[C@H]4OC([C@@]5([C@H]4[C@@](C3=C1)(CCC5)C)C)=O is Oidiolactone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CC(=O)Oc1ccc(O)cc1 CC(=O)Oc1ccc(O)cc1 is A phenyl acetate obtained by formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of hydroquinone. It has the role of mouse metabolite . Its functional parent is hydroquinone . It is also related to or classified as phenyl acetates  . It is also related to or classified as acetate ester  .
The molecule CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C is an amino trisaccharide consisting of beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.
The molecule CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[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)O)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)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1 C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)O1 is A nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-3-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent.
The molecule C1C=CC(=O)C(O1)(CO)O is a metabolite isolated from morels (e.g. Morchella costata) and red algae (e.g. Gracilariopsis lemaneiformis). It has a role as an algal metabolite.
The molecule Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1 Oc1ccc2C[C@H]3N(CC[C@@]4(CCCC[C@@]34O)c2c1)CC1CCC1 is levorphanol in which a hydrogen at position 14 of the morphinan skeleton is substituted by hydroxy and one of the hydrogens of the N-methyl group is substituted by cyclopropyl. A semi-synthetic opioid agonist-antagonist analgesic, it is used as its (S,S)-tartaric acid salt for relief or moderate to severe pain. It has the role of opioid analgesic . It has the role of antitussive . It has the role of mu-opioid receptor agonist . It has the role of kappa-opioid receptor agonist . It is also related to or classified as morphinane alkaloid .
The molecule [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)CCC(OC2(C)C)=O)[H] [C@@]12([C@]([C@@]3([C@@]([C@@H](C1)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])(C)CCC(OC2(C)C)=O)[H] is luvungin A. It is also related to or classified as epoxide  . It is also related to or classified as acetate ester  . It is also related to or classified as organic heterohexacyclic compound .
The molecule OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=CNC[C@H]2O OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=CNC[C@H]2O is an organic cation that is the conjugate acid of pentostatin arising from protonation of the imine nitrogen; Major microspecies at pH 7.3. It is a conjugate acid of pentostatin . It is also related to or classified as organic cation .
The molecule C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS(O)(=O)=O C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS(O)(=O)=O is A steroid sulfate obtained by the formal condensation of sulfuric acid with the 3-hydroxy group of 17beta-estradiol. It has the role of mammalian metabolite . Its functional parent is 17beta-estradiol . It is a conjugate acid of 17beta-estradiol 3-sulfate(1-) .  It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as steroid sulfate .
The molecule C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC(O)=O)O1 C(CCC)C/C=C\C/C=C\C[C@H]1[C@@H](C/C=C\CCCC(O)=O)O1 is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It has the role of rat metabolite . It is a conjugate acid of (8R,9S)-EET(1-) . It is also related to or classified as 8,9-EET  .
The molecule Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl is 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one.  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyridazinone .
The molecule O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O is A carbohydrate acid anion that is the conjugate base of alpha-D-galacturonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of plant metabolite . It is also related to or classified as carbohydrate acid anion .
The molecule O(CCCC)C(=O)C=1N=CC=CC1 O(CCCC)C(=O)C=1N=CC=CC1 is Butyl pyridine-2-carboxylate. It is also related to or classified as pyridines , aromatic carboxylic acid .
The molecule C[C@H](CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O C[C@H](CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O is coA ester of bkas#20. It is also related to or classified as organic molecular entity .
The molecule C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-beta-D-glucosamine residue is beta. It has a role as an epitope.
The molecule C1C(=C(C(=O)C[C@@]1(CO)O)O)O is a member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a tetrol, a member of cyclohexenones and an enone. It is a conjugate acid of a (S)-demethyl-4-deoxygadusol(1-).
The molecule COC1=C2C3=C(C(=O)C[C@@H]3O)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1 is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.
The molecule O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO O1C([C@@H](O)C(O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO is Kaempferol 3-(2''-p-coumarylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(O)C2)=O)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C4=CC(O)=C(O)C=C4)=CC(OC3C=C(O)C2)=O)CO is 5,7,3',4'-Tetrahydroxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4 C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4 is N-[(3R,9R,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS([O-])(=O)=O C1=C2C(CC[C@]3([C@@]4(CC[C@@H]([C@]4(CC[C@@]32[H])C)O)[H])[H])=CC(=C1)OS([O-])(=O)=O is A steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is also related to or classified as estrane conjugate , steroid sulfate oxoanion .
The molecule C[C@H](CCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O C[C@H](CCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O is conjugate base of bkas#20. It is also related to or classified as organic molecular entity .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)CO)O)O is a disaccharide consisting of a 2-acetamido-2-deoxy-D-galactose residue and a 2-acetamido-2-deoxy-alpha-D-galactose residue joined by a (1->6) glycosidic bond. It is an amino disaccharide, a glycosylgalactose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and a N-acetyl-D-galactosamine.
The molecule COC1=CC2=C(C=C1)NC(=C2)C(=O)O is an indolecarboxylic acid that is indole-2-carboxylic acid carrying an additional methoxy substituent at position 5. It has a role as a plant metabolite, a hypoglycemic agent and an EC 1.8.1.4 (dihydrolipoyl dehydrogenase) inhibitor. It is an indolecarboxylic acid and an aromatic ether.
The molecule C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)C(=O)N is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide.
The molecule CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C([O-])=O is trianion of N-[(R)-4-phosphopantothenoyl]-L-cysteine arising from deprotonation of carboxylic acid and phosphate functions. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as organophosphonate oxoanion .
The molecule O1[C@](C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H] O1[C@](C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)C1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC(O)=C(O[C@@H]6OC([C@@H](O)[C@H](O)C6O)CO)C=C5)C=C3O)[H] is Isoorientin 4'-O-glucoside-2''-O-(E)-caffeate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3 is N-[[(3R,9S,10S)-16-[[4-(dimethylamino)-1-oxobutyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O(S(O)(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1 O(S(O)(=O)=O)[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1 is A steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has the role of human metabolite . Its functional parent is cholesterol . It is a conjugate acid of cholesterol sulfate(1-) . It is also related to or classified as steroid sulfate .
The molecule C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC(O)=O)O1 C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC(O)=O)O1 is an 8,9-EET in which the epoxy moiety has 8S,9R-configuration. It has the role of vasoconstrictor agent . It has the role of rat metabolite . It is a conjugate acid of (8S,9R)-EET(1-) . It is also related to or classified as 8,9-EET  .
The molecule Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O Nc1c(NC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)[nH]c(=O)[nH]c1=O is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of 5-amino-6-(5-phosphoribitylamino)uracil(2-) . It is also related to or classified as alditol 5-phosphate , aminouracil , ribitol phosphate .
The molecule O([C@H]1[C@H]([C@H]([C@@H]([C@](O1)([C@@H](CO)O)[H])O)O)O)P(OP(OC[C@H]2O[C@@H](N3C(NC(=O)C=C3)=O)[C@@H]([C@@H]2O)O)(=O)[O-])(=O)[O-] O([C@H]1[C@H]([C@H]([C@@H]([C@](O1)([C@@H](CO)O)[H])O)O)O)P(OP(OC[C@H]2O[C@@H](N3C(NC(=O)C=C3)=O)[C@@H]([C@@H]2O)O)(=O)[O-])(=O)[O-] is dianion of UDP-D-glycero-beta-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion .
The molecule C1=CC2=CC(=CN=C2C(=C1)SSC3=CC=CC4=CC(=CN=C43)/C(=N/CCC5=NC=CS5)/O)/C(=N/CCC6=NC=CS6)/O C1=CC2=CC(=CN=C2C(=C1)SSC3=CC=CC4=CC(=CN=C43)/C(=N/CCC5=NC=CS5)/O)/C(=N/CCC6=NC=CS6)/O is capzimin dimer. It has the role of proteasome inhibitor . It is also related to or classified as organic molecular entity .