mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O</smiles> is a D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has a role as a human metabolite and a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2,6-bisphosphate(4-).
The molecule <smiles>O1[C@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-galactopyranosyl derivative. Its functional parent is N-acetyl-alpha-D-galactosamine. Its functional parent is N-acetyl-D-galactosaminitol. It is also related to or classified as glycosyl alditol derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is henicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.
The molecule <smiles>C1=CC(=O)NC(=C1C(=O)O)O</smiles> is a member of pyridines. It derives from a nicotinic acid. It is a conjugate acid of a 2,6-dihydroxynicotinate.
The molecule <smiles>N1([O])C(C(CC1(C)C)C#N)(C)C</smiles> is 3-cyano-PROXYL. Its functional parent is PROXYL. It is also related to or classified as aminoxyls, pyrrolidinecarbonitrile.
The molecule <smiles>COC1=C(C=CC(=C1)C=C)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate, a monomethoxybenzene and a member of styrenes. It derives from a catechol. It is a conjugate acid of a 4-vinylguaiacol sulfate(1-).
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=C(C=C3)OC)[C@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3R,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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)C[C@@H](C(=O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. It derives from a (S)-malic acid and a butyryl-CoA. It is a conjugate acid of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-).
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C</smiles> is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a member of resorcinols and an acetate ester. It derives from a 6-[(8Z)-pentadec-8-en-1-yl]benzene-1,2,4-triol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CN=C3</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCC2=CC=CC=C2C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a {3-[2-(trifluoromethyl)phenyl]propanoyl} group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a lipopeptide and a polypeptide.
The molecule <smiles>O=C(O)[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC(=O)C)NC1</smiles> is A-72363 A-2.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CCCCCCCC/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</smiles> is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-undecenoic acid. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-undec-2-enoic acid. It is a conjugate acid of a trans-2-undecenoyl-CoA(4-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA.
The molecule <smiles>C[C@H]1CCCC(CCC\C=C\C2=CC(O)=CC(O)=C2C(=O)O1)NOCCCCCC(O)=O</smiles> is A macrolide that is an immunizing hapten of the mycotoxin zearalenone which incorporates a carboxylated[(5-carboxypentyl)oxy]imino spacer arm through the carbonyl function at C-7. It has the role of hapten. Its functional parent is zearalenone. It is also related to or classified as macrolide . It is also related to or classified as oxo carboxylic acid.
The molecule <smiles>C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCCN)C</smiles> is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is an artemisinin derivative and a primary amino compound.
The molecule <smiles>C1=CC(=CC=C1CC2C(=O)NC(C(=O)N2)CC3=CC=C(C=C3)O)O</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 p-hydroxybenzyl groups.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C)O)O)O)O)O)O)O</smiles> is a disaccharide derivative that consists of 5-hydroxy-2-methylchromone substituted by a rutinosyl group at position 7 via a glycosidic linkage. Isolated from Crossosoma bigelovii, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromones, a disaccharide derivative, a member of phenols and a rutinoside.
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-methionine. It derives from a L-aspartic acid and a L-methionine.
The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H](C=C1)O)O)C)C)CC(C)C</smiles> is Amiaspochalasin D. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-40646. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C)OC</smiles> is LSM-14344. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NCCCCCN)/C=C/C1=CC(OC)=C(O)C=C1</smiles> is Feruloylcadaverine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil.
The molecule <smiles>[H]C(=CC1=CC=C(O)C(O)=C1)C(=O)OC2CC(O)(C(=O)O)CC(OC(=O)C([H])=CC3=CC=C(O)C(O)=C3)C2OC(=O)C([H])=CC4=CC=C(O)C(O)=C4</smiles> is A carboxylic ester that is the triester obtained by the condensation of the hydroxy groups at positions 3, 4, and 5 of (-)-quinic acid with the carboxy group of caffeic acid. It has the role of antiviral agent. It has the role of anti-HIV agent. It has the role of nootropic agent. It has the role of anti-inflammatory agent. Its functional parent is (-)-quinic acid. Its functional parent is caffeic acid. It is also related to or classified as catechols . It is also related to or classified as cinnamate ester, cyclitol carboxylic acid.
The molecule <smiles>[H][C@]12CCC(CO)=C[C@H](O)[C@]1(C)CC[C@@]1(C)CCC(C(C)C)=C21</smiles> is A tricyclic diterpenoid with formula C20H32O2. It has the role of fungal metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as secondary allylic alcohol . It is also related to or classified as diol . It is also related to or classified as polycyclic olefin, carbotricyclic compound, tricyclic diterpenoid.
The molecule <smiles>O=C(N)NC(C(=O)[O-])C(C)C</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-valine; major microspecies at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion .
The molecule <smiles>C1C[C@@]2([C@@](C=3[C@@]1(CCC3C(C)C)C)(CCC(=C[C@@H]2O)C)[H])C</smiles> is erinacol. It is also related to or classified as diterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is the D-enantiomer of allopyranose. It has the role of antioxidant. It is also related to or classified as D-allose . It is also related to or classified as allopyranose .
The molecule <smiles>CC(=O)N[C@@H](CSO)C(O)=O</smiles> is an L-cysteine derivative that is L-cysteine in which the thiol and amino groups are replaced by hydroxysulfanediyl and acetylamino groups, respectively. It is a conjugate acid of N-acetyl-S-hydroxy-L-cysteine(1-). It is also related to or classified as S-substituted N-acetyl-L-cysteine . It is also related to or classified as SO-thioperoxol .
The molecule <smiles>O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1OC(=O)C=CC3=CC=C(O)C(O)=C3)C=CC4=CC=C(O)C(O)=C4</smiles> is A 3,4,5-tricaffeoylquinic acid in which the double bonds adopt (E)-configuration. It is also related to or classified as 3,4,5-tricaffeoylquinic acid .
The molecule <smiles>CC(=O)N[C@@H](CSO)C([O-])=O</smiles> is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-hydroxy-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate .
The molecule <smiles>OC=1C=CC=CC1C=NCC(N=CC=2C=CC=CC2O)C</smiles> is salpn is used as a fuel additive as a metal deactivator in motor oils. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C=1C=CC=CC1)[S@+](C[C@@H](C([O-])=O)NC(=O)C)[O-]</smiles> is (R)-N-acetyl-S-benzyl-L-cysteine sulfoxide(1-). It is also related to or classified as sulfoxide . It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> is the L-enantiomer of mannopyranose. It is also related to or classified as L-mannose . It is also related to or classified as mannopyranose .
The molecule <smiles>CC(=O)N[C@@H](CSCC1=CC=CC=C1)C([O-])=O</smiles> is an S-substituted N-acetyl-L-cysteinate that is the conjugate base of N-acetyl-S-benzyl-L-cysteine resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as S-substituted N-acetyl-L-cysteinate .
The molecule <smiles>FC(F)(F)C1(CC1)C1=CC=C(CC(=O)NC2=NN(CC3=CC=C(C=N3)C#N)C=C2)C=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of {4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetic acid with the amino group of 6-[(3-amino-1H-pyrazol-1-yl)methyl]pyridine-3-carbonitrile. It is a selective, orally available T-type calcium channel blocker that is being studied as a potential new treatment in epilepsy. It has the role of T-type calcium channel blocker. It has the role of anticonvulsant. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile .    It is also related to or classified as organofluorine compound . It is also related to or classified as benzenes, pyrazoles, pyridines, cyclopropanes.
The molecule <smiles>CC(C)(C)NC(=O)CN1CCC(CNC(=O)C2=CC(Cl)=CC(F)=C2)CC1</smiles> is ulixacaltamide. It has the role of T-type calcium channel blocker. It has the role of non-narcotic analgesic. It is also related to or classified as secondary carboxamide .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as benzamides, piperidines, monochlorobenzenes.
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO</smiles> is A D-allose in open-chain form. It is also related to or classified as D-allose . It is also related to or classified as aldehydo-allose .
The molecule <smiles>C1[C@]2([C@](/C(=C/C=C/3\C(CC[C@@H](C3)OS(=O)(=O)[O-])=C)/CC1)(CC[C@@]2([C@H](C)CCCC(C)(C)O)[H])[H])C</smiles> is A steroid sulfate oxoanion that is the conjugate base of 25-hydroxyvitamin D3 sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is A L-allopyranose with an alpha-configuration a the anomeric position. It is also related to or classified as L-allopyranose .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(O)CO</smiles> is the 5beta-stereoisomer of bufol. It has the role of animal metabolite. It has the role of human urinary metabolite. It is also related to or classified as bufol .
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A D-allopyranose with a beta-configuration at the anomeric position. It is also related to or classified as D-allopyranose .
The molecule <smiles>C1[C@@]2(C=3CC[C@]4(C(C3CC[C@]2(C([C@H](C1)O)(C)C)[H])=CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C)C</smiles> is 4,4,24-trimethyl-5alpha-cholesta-8,14,24(28)-triene-3beta-ol. Its functional parent is eburicol. It is also related to or classified as Delta(14) steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])C=O)C)C</smiles> is 32-ketoeburicol. Its functional parent is eburicol. It is also related to or classified as 14alpha-formyl steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])CO)C)C</smiles> is 32-hydroxyeburicol. Its functional parent is eburicol. It is also related to or classified as 14alpha-hydroxymethyl steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A D-allopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as D-allopyranose .
The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO</smiles> is the L-enantiomer of aldehydo-mannose. It is also related to or classified as L-mannose . It is also related to or classified as aldehydo-mannose .
The molecule <smiles>O1CC=CC(C1(O)C(O)O)=O</smiles> is antibiotic produced by some fungi. It is also related to or classified as anhydrohexose .
The molecule <smiles>NCCCC[C@H](NC(=O)CN)C(O)=O</smiles> is A dipeptide formed from glycine and L-lysine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A L-gulopyranose with an alpha-configuration at the anomeric position. It is also related to or classified as L-gulopyranose .
The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)C[NH3+])C([O-])=O</smiles> is A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino group and the amino terminus of Gly-Lys; major species at pH 7.3. It is a conjugate acid of Gly-Lys. It is also related to or classified as peptide cation.
The molecule <smiles>Cl.[H]C(O)(CC(=O)[O-])C[N+](C)(C)C</smiles> is levocarnitine chloride. It has the role of anti-inflammatory agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O</smiles> is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of demethyllactenocin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C)C</smiles> is 2-methyldocosane. It has the role of animal metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C)O)[NH+](C)C)O)O[C@H]2[C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]2C)O)=O)CC)CO[C@@H]3O[C@@H]([C@H]([C@H]([C@H]3OC)O)O)C)C)=O)C)CC=O</smiles> is lactenocin(1+). Its functional parent is demethyllactenocin(1+). It is also related to or classified as macrolide .
The molecule <smiles>C1(C[C@@H](C(=O)O)N)=CC=C(C=C1)Cl</smiles> is A non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the meta-hydrogen of the phenyl group has been replaced by a chlorine. It is also related to or classified as chloroamino acid, monochlorobenzenes, non-proteinogenic L-alpha-amino acid, L-phenylalanine derivative.
The molecule <smiles>N[C@@H](CC1=CC=C(Cl)C=C1)C(=O)NCC(O)=O</smiles> is A dipeptide obtained by formal condensation of the carboxy group of 4-chloro-L-phenylalanine with the amino group of glycine. Its functional parent is glycine. Its functional parent is 4-chloro-L-phenylalanine. It is also related to or classified as dipeptide . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the D-enantiomer of aldehydo-mannose. It is also related to or classified as D-mannose . It is also related to or classified as aldehydo-mannose .
The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A tripeptide composed of L-Met, L-Leu and L-Phe in a linear sequence with a formyl group at the amino terminus. It acts as a potent inducer of leucocyte chemotaxis and macrophage activator as well as a ligand for the FPR receptor. Its functional parent is L-leucine. Its functional parent is N-formyl-L-methionine. Its functional parent is L-phenylalanine. It is a conjugate acid of N-formyl-L-methionyl-L-leucyl-L-phenylalaninate. It is also related to or classified as tripeptide .
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A D-gulopyranose with a beta-configuration at the anomeric position. It is also related to or classified as D-gulopyranose .
The molecule <smiles>[H]C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-leucyl-L-phenylalanine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C(/C(=C(/[H])\C)/[NH3+])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as (S)-carnitinamide chloride .
The molecule <smiles>Nc1ncnc2n([C@@H]3O[C@@H]4COP(O)(=O)O[C@H]4[C@H]3O)c(Sc3ccc(Cl)cc3)nc12</smiles> is A 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has the role of protein kinase agonist. Its functional parent is 3',5'-cyclic AMP.   It is also related to or classified as organochlorine compound . It is also related to or classified as 3',5'-cyclic purine nucleotide, aryl sulfide, adenyl ribonucleotide.
The molecule <smiles>NC(=N)NO</smiles> is A member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has the role of antiviral agent. It has the role of antineoplastic agent. Its functional parent is guanidine. Its functional parent is carbamimidoylazanium. It is also related to or classified as guanidines, one-carbon compound.
The molecule <smiles>NC(=[NH2+])NO</smiles> is A guanidinium ion that is the conjugate acid of N-hydroxyguanidine, resulting from the protonation of the imine nitrogen; Major species at pH 7.3. Its functional parent is guanidinium. It is a conjugate acid of N-hydroxyguanidine. It is also related to or classified as guanidinium ion .
The molecule <smiles>[NH3+]C(COP([O-])([O-])=O)C([O-])=O</smiles> is an organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OCCN)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A synthetic alpha-D-glucoside that is a branched decasaccharide derivative consisting of alpha-L-rhamnosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-glucosyl residues linked sequentially (1->3) and (1->4), to the alpha-D-glucosyl residue at the reducing end are also linked alpha-L-rhamnosyl and beta-D-glucosyl residues via (1->3) and (1->6) linkages respectively. An aminoethyl linker from the reducing-end Glc residue allows for efficient conjugation to a carrier protein. It has the role of antigen. It is also related to or classified as alpha-D-glucoside .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](OCCN)[C@@H]3OC(C)=O)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[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 synthetic alpha-L-rhamnoside consisting of a linear trisaccharide of beta-D-glucosyl, beta-D-glucosyl and 2-O-acetyl-alpha-L-rhamnosyl residues linked sequentially (1->6) and (1->3), to the beta-D-glucosyl residue are also linked alpha-L-rhamnosyl and N-acetyl-beta-D-glucosaminyl residues via (1->3) and (1->6) linkages respectively. An aminoethyl linker from the reducing-end RhaNAc residue allows for efficient conjugation to a carrier protein. It has the role of antigen. It is also related to or classified as alpha-L-rhamnoside .
The molecule <smiles>OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A L-gulopyranose with a beta-configuration. It is also related to or classified as L-gulopyranose .