mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H](CS[As]([O-])([O-])=O)C(=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@H](O)[C@@H](O)[C@H]1O</smiles> is the dianion resulting from the removal of both protons from the arsenate group of arseno-mycothiol. It is also related to or classified as organic anion.
The molecule <smiles>C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)O</smiles> is a semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has a role as an antibacterial drug and an antimicrobial agent. It is a disaccharide derivative, a glycopeptide and a semisynthetic derivative. It derives from a vancomycin aglycone.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a folic acid derivative acted upon by dihydrofolate reductase to produce tetrahydrofolic acid. It interacts with bacteria during cell division and is targeted by various drugs to prevent nucleic acid synthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).
The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is a glycerophosphoserine that is L-serine in which the side-chain is substituted by an archaetidyl group. It is an ether lipid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-phytanyl-sn-glycero-3-phospho-L-serine(1-).
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCOCC3</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It derives from a desmosterol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1CC=O)[N+](=O)[O-])[O-]</smiles> is a phenolate anion that is the conjugate base of 4-hydroxy-3-nitrophenylacetaldehyde; major species at pH 7.3 It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.
The molecule <smiles>CCN1C(=O)CC(SC[C@H](NC(C)=O)C(O)=O)C1=O</smiles> is an S-substituted N-acetyl-L-cysteine arising from formal 1,4-addition of the side-chain sulfur atom to N-ethylmaleimide. Its functional parent is N-ethylsuccinimide. It is also related to or classified as organic sulfide . It is also related to or classified as S-substituted N-acetyl-L-cysteine .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has a role as an epitope.
The molecule <smiles>C(C(=O)O)[As](=O)(O)O</smiles> is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is an organoarsonic acid and a monocarboxylic acid. It is a conjugate acid of an arsonoacetic acid anion.
The molecule <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)O)C=C(OC)C=C2O</smiles> is A dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has the role of antioxidant. It has the role of plant metabolite. Its functional parent is kaempferol. It is a conjugate acid of 7,4'-O-dimethylkaempferol 3-olate.  It is also related to or classified as flavonols . It is also related to or classified as dimethoxyflavone, dihydroxyflavone.
The molecule <smiles>Cn1cnc(CCN)c1</smiles> is A primary amino compound that is the N(tele)-methyl derivative of histamine. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is histamine. It is also related to or classified as imidazoles, primary amino compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3S,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC</smiles> is a phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl. It has a role as a surfactant. It derives from a hexanoic acid.
The molecule <smiles>CC(C)c1ccc(cc1)\C=C1\C(C)=C(CC(O)=O)c2cc(F)ccc12</smiles> is A sulindac-based non-steroidal anti-inflammatory drug. It has the role of non-steroidal anti-inflammatory drug. Its functional parent is acetic acid. It is also related to or classified as organofluorine compound .
The molecule <smiles>CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3</smiles> is a pyrazoloquinoline that is (4aR,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline substituted by a propyl group at position 5. It acts as a dopamine agonist. It has a role as a dopamine agonist.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]([NH3+])C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-valine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>C(CCCCCCCC(C(=O)O)=O)CC</smiles> is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is a conjugate acid of 2-oxododecanoate. It is also related to or classified as ketone . It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as medium-chain fatty acid . It is also related to or classified as oxo fatty acid.
The molecule <smiles>[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of N(2)-succinyl-L-ornithine.  It is also related to or classified as N-acyl-L-alpha-amino acid anion . It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>CCC(=O)[O-].CC[NH3+]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of propanoic acid and ethylamine. It contains an ethylaminium and a propionate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4R,7S,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C=3C4=C(O)C(=C(CC(=O)C)C=C4CCC3C(=C2C(=O)C=5C1=C(O)C(OC)=CC5O)O)C(=O)O</smiles> is Fredericamycin C2. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C.[Br-]</smiles> is the bromide salt of 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium. It has a role as a dye and a colorimetric reagent. It contains a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium.
The molecule <smiles>C1CCN2[C@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8S,9S,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(5S,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC(=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</smiles> is a short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentanoic acid. It derives from a coenzyme A and a valeric acid. It is a conjugate acid of a pentanoyl-CoA(4-).
The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)(CC(C)=C[C@H]4OC5OC(C(O)C(C5)OC)C)[C@H]([C@@H]3O)OC(=O)C)C(O)=C(C6OC(C(O)C(C6)O)C)C=C2</smiles> is Chattamycin A.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>[H+].CCN(CC)CCNC(=O)C1=CC=C(C=C1)N.[Cl-]</smiles> is a hydrochloride which has procainamide as the amino component. It has a role as an anti-arrhythmia drug. It contains a procainamide.
The molecule <smiles>C12=C(OC(C3=CC=C(OC)C=C3)=C(C1=O)[O-])C=C(OC)C=C2O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C1=O)C=C(C=C3)C#N)OC)C</smiles> is LSM-38344. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>COC(=O)C1=C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by hydroxy groups at positions 4 and 6, a 3,4-dihydroxyphenyl group at position 2 and a methoxy carbonyl at position 3. Isolated from black colored rice bran of Oryza sativa, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of 1-benzofurans, a polyphenol and a carboxylic ester.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@]([C@H](C1)O)(CO)C)[H])(CC[C@@]4([C@@H](CCCC(C)C)C)[H])[H])C)[H])C</smiles> is 4alpha-hydroxymethyl-4beta-methyl-5alpha-cholest-7-en-3beta-ol. Its functional parent is 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol. It is also related to or classified as 3beta-hydroxy steroid .
The molecule <smiles>C1COCC[NH+]1CCCS(=O)(=O)[O-]</smiles> is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid.
The molecule <smiles>[H]OS([O])(=O)=O</smiles> is hydroxidotrioxidosulfur(.). It is a conjugate acid of tetraoxidosulfate(.1-). It is also related to or classified as sulfur oxoacid.
The molecule <smiles>C(=O)(N)NO</smiles> is a member of the class of ureas that is urea in which one of the hydrogens is replaced by a hydroxy group. An antineoplastic used in the treatment of chronic myeloid leukaemia as well as for sickle-cell disease. It has a role as a DNA synthesis inhibitor, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, an antineoplastic agent, a genotoxin, an antimetabolite, a teratogenic agent, a radical scavenger, an immunomodulator and an antimitotic. It is a member of ureas and a one-carbon compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4R,7S,8R)-5-[cyclobutyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCCO</smiles> is a nucleobase analogue that is uracil substituted with a (5-hydroxypentyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C[C@@H](C(=O)[O-])NC(=O)CCC(=O)[O-])CNC(=O)N</smiles> is dianion of N(2)-succinyl-L-citrulline arsing from deprotonation of both carboxylic acid groups. It is a conjugate base of a N(2)-succinyl-L-citrulline.
The molecule <smiles>[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](CN3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]</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 also related to or classified as piperazines, bridged compound, organic heterotetracyclic compound, cyclic ketone, azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has the role of epitope. It is also related to or classified as alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-D-Galp .
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoserine(1-) in which the 2-acyl group is specified as arachidonoyl. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[N+](=C1)C</smiles> is a cationic ergot alkaloid that is the 6,8-dimethyl-6,7,8,9-tetradehydro derivative of ergoline. It is an ergot alkaloid and an organic cation. It derives from a hydride of an ergoline.
The molecule <smiles>C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C</smiles> is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an N-acetyl-alpha-D-galactosaminyl residue at the 3-position. It has the role of epitope. It has the role of antigen. It is also related to or classified as alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-D-Galp .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9S,10S)-16-(benzenesulfonamido)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino nonasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and two alpha-L-Fuc residues attached via alpha-(1->3)- and alpha-(1->6)-linkages. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>C/C(=C/C=C(\\C(=O)O)/O)/C(=O)O</smiles> is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at positions 2 and 5 are substituted by hydroxy and methyl groups, respectively. It is an enol and a polyunsaturated dicarboxylic acid. It derives from a cis,cis-muconic acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin and a trans-sinapic acid.
The molecule <smiles>N[C@@H]([C@H](O)CC(O)=O)C(O)=O</smiles> is (R)-3-hydroxy-L-glutamic acid. It is a conjugate acid of (3R)-3-hydroxy-L-glutamate(1-). It is also related to or classified as 3-hydroxy-L-glutamic acid .
The molecule <smiles>CCCCCCCCC(CCCCCCCCC(=O)O)O</smiles> is a hydroxy fatty acid that is octadecanoic acid carrying a hydroxy group at position 10. It has a role as a bacterial xenobiotic metabolite. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 10-hydroxyoctadecanoate.
The molecule <smiles>O=C(O[C@H]1[C@@H]2C=C[C@H]([C@@H](CC)C)[C@@]([C@H]2[C@H](C)C[C@H]1O)(C(=O)CCO)C)/C=C(/CC(=O)OCCC3=CC=C(O)C=C3)\C</smiles> is Tandyukisin E. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C1=CC(=C(C=C1CC[NH3+])O)OS(=O)(=O)[O-]</smiles> is a zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a tautomer of a dopamine 4-O-sulfate.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp with beta-configuration at the reducing end anomeric centre. It has the role of epitope. It is also related to or classified as alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-D-Glc .
The molecule <smiles>CCCCC(C)(C/C=C/C1C(CC(=O)C1CCCCCCC(=O)OC)O)O</smiles> is a beta-hydroxyketone that is 3-hydroxycyclopentanone in which a hydrogen at position 4 is replaced by a (1E)-4-hydroxy-4-methyloct-1-en-1-yl group and a hydrogen at position 5 is replaced by a 7-methoxy-7-oxoheptyl group. It is a tertiary alcohol, a secondary alcohol, a beta-hydroxy ketone, a cyclic ketone and a methyl ester.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(O)(CC(CC)C)C</smiles> is Squalestatin V2. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[C@]12(C(CCC(=C1)C[C@H]3CN[C@H](C[NH2+]3)CC4=C[C@]2(C(CC4)=O)[H])=O)[H]</smiles> is A secondary ammonium ion resulting from the protonation of one of the amino groups of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. This is compound 7 of pmid:27690412. Its functional parent is herquline A(1+). It is a conjugate acid of (1S,7R,8R,14S)-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 4-carboxyphenyl group (the S-enantiomer). It is a non-selective group I/group II metabotropic glutamate receptor (mGluR) antagonist. It has a role as a metabotropic glutamate receptor antagonist.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.