mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)[C@H](N)C([O-])=O</smiles> is the L-enantiomer of valinate. It has the role of plant metabolite. It is also related to or classified as valinate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C1C[C@@H]2[C@H](COC[C@H](CN2C(=O)C3=CC=NC=C3)O)O[C@H]1CC(=O)NCC4=CC(=CC=C4)F</smiles> is 2-[(3S,6aR,8R,10aR)-3-hydroxy-1-[oxo(pyridin-4-yl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(3-fluorophenyl)methyl]acetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O</smiles> is a dimethoxyflavone that is the 3,4'-dimethyl ether derivative of quercetin. Isolated from Combretum quadrangulare, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone and a dimethoxyflavone. It derives from a quercetin.
The molecule <smiles>C1(Cl)=CC=CC(=C1NC2=CC=CC=C2CC(=O)O)Cl</smiles> is A monocarboxylic acid consisting of phenylacetic acid having a (2,6-dichlorophenyl)amino group at the 2-position. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of xenobiotic. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is phenylacetic acid. Its functional parent is diphenylamine. It is a conjugate acid of diclofenac(1-). It is also related to or classified as dichlorobenzene . It is also related to or classified as monocarboxylic acid, amino acid, aromatic amine, secondary amino compound.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(C3OC=4C(CC3O)=C(O)C=C(O)C4)C=CC2O)CO</smiles> is Catechin 3'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>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[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC=O</smiles> is a dTDP-sugar having 4-formamido-4,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-alpha-D-glucose. It is a conjugate acid of a dTDP-4-formamido-4,6-dideoxy-alpha-D-glucose(2-).
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-40164. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-monophosphate. It is a conjugate acid of a uridine 5'-monophosphate(2-).
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-]</smiles> is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin.
The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=CC=C2)NC(N3CC(NC(C3=O)=O)CC)=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is piperacillin. It is also related to or classified as L-lysine derivative.
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)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4R,7R,8S)-5-[(2-fluorophenyl)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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=C1CC1CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. The phytotoxin known as hypoglycin A is a mixture of the diastereoisomers that have L configuration at the amino-bearing carbon. It is a non-proteinogenic alpha-amino acid, a member of cyclopropanes and an olefinic compound.
The molecule <smiles>C1=C(C=CC(=C1)C(C(CC)CC)N2C=NC=N2)NC=3SC4=C(N3)C=CC=C4</smiles> is A member of the class of benzothiazoles that is 2-amino-1,3-benzothiazole in which one of the amino hydrogens is replaced by a 4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl group. It is also related to or classified as aromatic amine, triazoles, benzothiazoles, secondary amino compound.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=C(NC5=O)N)CO)O)O</smiles> is a (3'->5')-dinucleotide composed from guanosine and cytidine units. It is a guanyl ribonucleotide and a (3'->5')-dinucleotide. It is a conjugate acid of a guanylyl-(3'->5')-cytidine(1-).
The molecule <smiles>CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is an N-acetyl-L-amino acid that is L-arginine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has the role of human metabolite. It is a conjugate acid of N(alpha)-acetyl-L-argininate. It is also related to or classified as N-acetyl-L-amino acid.
The molecule <smiles>C1C[C@H](N(C1)C(=O)CNC(=O)[C@H](CC(=O)O)N)C(=O)O</smiles> is a tripeptide composed of L-aspartic acid, glycine, and L-proline units joined in sequence. It derives from a L-aspartic acid, a glycine and a L-proline.
The molecule <smiles>C(C(CCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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 conjugate acid of 2-hydroxy-3-methylnonanoyl-CoA(4-). It is also related to or classified as methyl-branched fatty acyl-CoA, hydroxy fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is a benzazepine, a member of catechols and a secondary amino compound.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS/C(=N\O)/CC1=CC=CC=C1)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-phenylacetohydroximate. Major microspecies at pH 7.3. It is also related to or classified as S-substituted glutathione(1-) .
The molecule <smiles>CC(=O)NCC(=O)NC</smiles> is an amino acid amide that is methylglycinamide with an acetyl group substituent on the amino group. It is an amino acid amide and a glycine derivative. It derives from a glycinamide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(C(O)CC3=C(O)C2)C4=CC(O)=C(O)C=C4)CO</smiles> is Catechin 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC1CC2C3C([C@@]4(C(=CC3)CC(O)CC4)C)CC[C@@]2(C1=O)C</smiles> is 16a-Hydroxydehydroisoandrosterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> is [(8R,9S,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-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)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](OC([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Manp, a N-acetyl-beta-D-glucosamine and a D-mannopyranose.
The molecule <smiles>C(C(CCCCCCCC)C)(C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)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-methylundecanoic acid. It is a conjugate acid of 2-hydroxy-3-methylundecanoyl-CoA(4-). It is also related to or classified as methyl-branched fatty acyl-CoA, hydroxy fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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>CS(=O)(=O)C1=C(C=C(C(=C1)Cl)C2=CC(=C(C=C2Cl)S(=O)(=O)C)Cl)Cl</smiles> is an member of the class of biphenyls that is 2,2',5,5'-tetrachlorobiphenyl in which the 4 and 4' positions are substituted by methylsulfonyl groups. It is a sulfone, a member of biphenyls and a dichlorobenzene. It derives from a 2,2',5,5'-tetrachlorobiphenyl.
The molecule <smiles>CC1=C(SC(=N1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=CC=C3)CO)C</smiles> is (2R,3S,4R)-1-(4,5-dimethyl-2-thiazolyl)-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C</smiles> is a diterpene triepoxide that is triptobenzene K in which the acylhydroquinone moiety has undergone oxidation to the corresponding triepoxyketone derivative. It has been isolated from the roots of Tripterygium wilfordii. It has a role as an antineoplastic agent, an anti-inflammatory agent and an immunosuppressive agent. It is a cyclic ketone, an organic heteroheptacyclic compound, a diterpene triepoxide and a butenolide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is a glycoside comprising glucose in (1->3) linkage with rhamnose, in turn linked (1->3) to D-ribitol. It has a role as a hapten. It is a glycoside and a trisaccharide. It derives from a ribitol.
The molecule <smiles>C=1C=C(O[13CH3])C=CC1NC(C)=O</smiles> is A (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has the role of diagnostic agent. It has the role of isotopic tracer. It is also related to or classified as (13)C-modified compound, acetamides, aromatic ether.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CC=C3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(C(/C=C/C2=CC=C(C=C2)O)=O)=CC=CC=C1O</smiles> is A member of the class of chalcones that is trans-chalcone hydroxylated at C-2' and C-4. It is also related to or classified as trans-chalcone .
The molecule <smiles>C1CN(CCN1C[C@@H](CO)O)C2=CC=CC=C2</smiles> is a member of the class of N-arylpiperazines that is N-phenylpiperazine in which the amino hydrogen is replaced by a 2,3-dihydroxypropyl group (the S-enantiomer). A peripherally acting antitussive drug that is used as an alternative to opioids. It has a role as an antitussive. It is a N-alkylpiperazine, a N-arylpiperazine and a secondary alcohol.
The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3([C@](C1)([C@H](CC3)C(O)=O)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11b-Hydroxyprogesterone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(=O)(OC)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO</smiles> is A methyl ester derived from tuberonic acid. It has the role of plant metabolite. Its functional parent is tuberonic acid. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as methyl ester . It is also related to or classified as cyclopentanones.
The molecule <smiles>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)CC=O)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopropanoic acid. It derives from a 3-oxopropanoic acid. It is a conjugate acid of a 3-oxopropanoyl-CoA(4-).
The molecule <smiles>CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F</smiles> is talazoparib is an orally available small molecule inhibitor of the DNA repair enzyme poly ADP-ribose polymerase (PARP) which is used as an antineoplastic agent in the treatment of selected cases of breast cancer. Talazoparib is associated with a moderate rate of serum aminotransferase elevations during therapy and is suspected to cause rare instances of clinically apparent acute liver injury. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N(C(C(=O)N(C1=C)C(=O)/C=C/C=C/C=C/C=C\CNC(=O)C(C(O)/C(=C\C=C/C=C/CC=2OC=NC2)/C)(C)C)C(OC)C)C</smiles> is Neocurromycin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCNCCCCN)CN</smiles> is a polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions. It is a triamine and a polyazaalkane. It is a conjugate base of a sym-homospermidinium(3+).
The molecule <smiles>CCCCNC=O</smiles> is a member of the class of formamides that is formamide substituted by a butyl group at the N atom. It has a role as a human metabolite. It derives from a formamide.
The molecule <smiles>CC1=NC=C(C(=N1)N)CNC=O</smiles> is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of formamides.
The molecule <smiles>C=1C=C(OC)C=CC1NC(C)=O</smiles> is A member of the class of acetamides that is paracetamol in which the hydrogen of phenolic hydroxy group has been replaced by a methyl group. Its functional parent is paracetamol. Its functional parent is p-anisidine. It is also related to or classified as acetamides, aromatic ether.
The molecule <smiles>[Co]</smiles> is a cobalt group element atom that has atomic number 27. It has a role as a micronutrient. It is a cobalt group element atom and a metal allergen.
The molecule <smiles>[NH3+][C@@H](CC[NH2+][C@@H](CC[NH+]1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O</smiles> is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has the role of plant metabolite. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N</smiles> is a gamma-glutamyl phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-gamma-glutamyl phosphate(2-). It is an enantiomer of a D-gamma-glutamyl phosphate.
The molecule <smiles>C[S+](C)CC[C@H](N)C([O-])=O</smiles> is A sulfonium betaine that is a conjugate base of S-methyl-L-methionine obtained by the deprotonation of the carboxy group. Its functional parent is L-methioninate. It is also related to or classified as methyl-L-methionine, sulfonium betaine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](CC(O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a monomethoxyflavone that is quercetin methylated at position 7. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetin.
The molecule <smiles>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)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)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)NC(=O)C)O)NC(=O)C</smiles> is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).
The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> is (4S,7R)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of novobiocic acid. It is also related to or classified as organic anion.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO</smiles> is (2R,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C3=NC4=CC=CC=C4S3</smiles> is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent.
The molecule <smiles>C1=CC=C2C(=C1)C=NN=C2NN.Cl</smiles> is the hydrochloride salt of hydralazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It contains a hydralazine.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC)O</smiles> is a cinnamate ester that is the methyl ester of ferulic acid. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a cinnamate ester, a methyl ester and a member of guaiacols. It derives from a ferulic acid.
The molecule <smiles>C=CCC(=O)O</smiles> is that isomer of butenoic acid having the double bond at position C-3. It is a conjugate acid of a but-3-enoate.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C=C/CCCCCCCCC(=O)[O-]</smiles> is an octadecadienoate that is the conjugate base of dihomolinoleic acid. It has a role as a human metabolite and a plant metabolite. It is a conjugate base of a dihomolinoleic acid.
The molecule <smiles>CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl groups (the 3S,6S-diastereomer).
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)C)(C)C)O</smiles> is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is a pentacyclic triterpenoid, a monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
The molecule <smiles>C[S+](C)CC[C@H]([NH3+])C([O-])=O</smiles> is A sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as sulfonium compound.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(OC(=O)C(=C1OC)OC)C/C=C(\\C)/CCCCCCC2=CC=CC=C2</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a polyketide, a member of 2-pyranones and an ether.
The molecule <smiles>CCCC(=O)CC(O)=O</smiles> is 3-oxohexanoic acid. Its functional parent is hexanoic acid. It is also related to or classified as 3-oxo monocarboxylic acid.