mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)N</smiles> is a dipeptide formed from L-phenylalanine and glycine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a glycine.
The molecule <smiles>[H]C(=O)c1ccccc1[N+]([O-])=O</smiles> is benzaldehyde substituted at the ortho-position with a nitro group. It is also related to or classified as benzaldehydes, C-nitro compound.
The molecule <smiles>C1CN(CCN1CCO)CCS(=O)(=O)O</smiles> is a HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 ℃. It is a HEPES and an organosulfonic acid. It is a conjugate acid of a 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is a tautomer of a 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O)O</smiles> is a linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->6), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[O-][N+](=O)c1ccc(C=O)cc1</smiles> is A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is also related to or classified as benzaldehydes, C-nitro compound.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[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)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O</smiles> is a nine-membered branched glucosamine oligosaccharide made up from five glucose, two Kdo and two glucosamine residues bearing two phospho substituents. Corresponds to a truncated inner core part of Moraxella catarrhalis lipopolysaccharide (LPS). It is a glucosamine oligosaccharide and an oligosaccharide phosphate.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>Nc1ccc(cc1S(O)(=O)=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is benzenesulfonic acid substituted at the ortho position by an amino group and at the para posiion. It is also related to or classified as arenesulfonic acid, C-nitro compound.
The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CC[NH2+][C@H]5C4=C3CCC5</smiles> is an organic cation obtained by protonation of the secondary amino group of (R)-tetrindole. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrindole. It is an enantiomer of a (S)-tetrindole(1+).
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C6=CC=CC(=C6)C#N</smiles> is 3-[4-[(1R,5S)-3-[1,3-benzodioxol-5-yl(oxo)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[nH]c(=O)[nH]c3=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has the role of mouse metabolite. It is also related to or classified as purine ribonucleoside 5'-tetraphosphate, xanthosine 5'-phosphate.
The molecule <smiles>OC(=O)COc1ccccc1[N+]([O-])=O</smiles> is A monocarboxylic acid comprising acetic acid substituted at the alpha carbon with a 2-nitrophenoxy group. It is also related to or classified as monocarboxylic acid, aromatic ether, C-nitro compound.
The molecule <smiles>[O-]S(=O)(=O)[O]</smiles> is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.).
The molecule <smiles>[NH3+]CC(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has the role of fundamental metabolite. It is a conjugate acid of glycine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>Cn1cc[nH]c1=S=O</smiles> is the S-oxide of methimazole. Its functional parent is methimazole. It is also related to or classified as 1,3-dihydroimidazole-2-thiones . It is also related to or classified as sulfone .
The molecule <smiles>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)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[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[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a decasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched nonasaccharide unit.
The molecule <smiles>CCCCCCCCCCCC(O)CC(O)=O</smiles> is A 3-hydroxy fatty acid that is tetradecanoic (myristic) acid substituted at position 3 by a hydroxy group. It has the role of bacterial metabolite. It has the role of human metabolite. Its functional parent is tetradecanoic acid. It is a conjugate acid of 3-hydroxytetradecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>COC1=C(O)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is 3-demethylubiquinone-9. It is a conjugate acid of 3-demethylubiquinone-9(1-). It is also related to or classified as ubiquinones . It is also related to or classified as monohydroxy-1,4-benzoquinones .
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane C, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>c1ccc2c(c1)[nH]c1cnccc21</smiles> is the parent compound of the beta-carbolines, a tricyclic structure comprising an indole ring system ortho- fused to C-3 and C-4 of a pyridine ring. It has the role of marine metabolite. It has the role of fungal metabolite. It is also related to or classified as mancude organic heterotricyclic parent, beta-carbolines.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H]([C@H](C/C=C\\CCCC(=O)[O-])O)O</smiles> is a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8S,9S,11Z,14Z)-8,9-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8R,9R,11Z,14Z)-8,9-dihydroxyicosatrienoate.
The molecule <smiles>C1CN(CCN(C1)CCO)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F</smiles> is a phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-[4-(2-hydroxyethyl)diazepin-1-yl]propyl group at the N-10 position. It has a role as a phenothiazine antipsychotic drug and an anxiolytic drug. It is a member of phenothiazines, an organofluorine compound and a diazepine.
The molecule <smiles>NC(CO)C(O)=O</smiles> is an alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. It has the role of fundamental metabolite. It is a conjugate acid of serinate. It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid .
The molecule <smiles>CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O</smiles> is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
The molecule <smiles>BrC1=C2C(OC(=O)C2=C(Br)C(Br)=C1Br)(C=3C=C(S([O-])(=O)=O)C(O)=CC3)C=4C=C(S([O-])(=O)=O)C(O)=CC4.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of bromosulfophthalein. It has the role of dye. Its functional parent is 2-benzofuran-1(3H)-one. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O</smiles> is a lipopeptide that is isolated from Aspergillus aculeatus and exhibits antifungal activity. It has a role as an antifungal agent, an antimicrobial agent and an Aspergillus metabolite. It is a heterodetic cyclic peptide and a lipopeptide.
The molecule <smiles>CCCC/C=C/CCCCCCCCCCCC(=O)O</smiles> is an octadecenoic acid with a trans-double bond at position C-13. It has a role as a human metabolite. It is a fatty acid 18:1 and an octadecenoic acid.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane B, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC1=NC=C(C(=C1O)C(=O)O)C=O</smiles> is a pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a pyridinecarbaldehyde, a monohydroxypyridine, a pyridinemonocarboxylic acid and a member of methylpyridines. It is a conjugate acid of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate.
The molecule <smiles>COC1=CC=C(C=C1)CC2=NN=C(O2)C3=CC=C(S3)C4=CC=CS4</smiles> is a 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-methoxybenzyl groups at positions 2 and 5 respectively. It is a member of 1,3,4-oxadiazoles and a member of 2,2'-bithiophenes.
The molecule <smiles>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)CNC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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 <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of (17Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z)-hexacosenoic acid.
The molecule <smiles>C=1(C=CC=CC1)/C(=C(/C=2C=CC=CC2)\C=3C=CC(=CC3)OCC[N+]([O-])(C)C)/CC</smiles> is A tertiary amine oxide resulting from the formal oxidation of the amino group of tamoxifen. It has the role of metabolite. It has the role of anti-estrogen. Its functional parent is tamoxifen. It is also related to or classified as tertiary amine oxide . It is also related to or classified as aromatic ether.
The molecule <smiles>O([C@H](COC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC</smiles> is A triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl. It has the role of human blood serum metabolite. It is also related to or classified as triacyl-sn-glycerol .
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(O)C(=O)[C@H](C)\C=C\C(C)(C)[C@H](OC(=O)c1cccnc1)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)C)C(=C)[C@@H]2OC(C)=O</smiles> is Euphodendrophane A, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-propyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)C(=O)OCCO</smiles> is a dicarboxylic acid monoester that resulting from the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-hydroxyethoxy)carbonyl]benzoate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 36:3 in which the acyl group specified at positions 1 and 2 are hexadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C([O-])=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is also related to or classified as 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate .
The molecule <smiles>O(C(=O)C=CC=CCCCCCCCCCCCCC)C</smiles> is Octadecadienoic acid, methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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)NC(C)C</smiles> is N-[(3R,9S,10R)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](O)CCC\C=C\C=C\C(O)=O</smiles> is Ieodomycin D. It has the role of metabolite. It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O</smiles> is a member of the class of phenylethanolamines that is catechol substuted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.
The molecule <smiles>CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C</smiles> is a macrolide that consists of oxacyclododec-9-ene-2,8-dione bearing four methyl substituents at positions 3, 5, 7 and 11 as well as a hydroxy group at position 4 and an ethyl substituent at position 12. The aglycone of the macrolide antibiotic 10-deoxymethymycin. It has a role as a metabolite.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoic acid. It is a conjugate acid of (7Z,10Z,13Z,16Z)-3-oxodocosatetraenoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CC[C@](C)(C(=O)C(=O)O)O</smiles> is the (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (R)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid.
The molecule <smiles>[V](=O)(=O)[O-].[Na+].O</smiles> is A hydrate that is the monohydrate form of sodium metavanadate. It is also related to or classified as hydrate.
The molecule <smiles>C[C@@H](O)CCC\C=C\C=C\[C@@H](O)CC(O)=O</smiles> is Ieodomycin C. It has the role of metabolite. It is also related to or classified as carbonyl compound.
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</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl</smiles> is an N-alkylpiperazine carrying (4-chlorophenyl)(phenyl)methyl and 4-tert-butylbenzyl groups. It has a role as an antiemetic, a cholinergic antagonist, a histamine antagonist, a local anaesthetic and a central nervous system depressant. It is a N-alkylpiperazine and a member of monochlorobenzenes. It is a conjugate base of a buclizine(2+).
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](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-galactopyranosyl and alpha-D-glucopyranose residues joined in sequence by (1->4), (1->3) and (1->4) glycosidic linkages. It is a member of acetamides and an amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[NH+](O)[O-])O</smiles> is a phosphosphingolipid that is sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C(O)=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid with S configuration at C-24. It is a conjugate acid of (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate. It is also related to or classified as 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C\C(CC[C@@H]1C[C@H](O)CC(=O)O1)=C/C=C</smiles> is Ieodomycin B. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC(=O)N[C@@H](CSS(=O)[O-])C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a glutathione S-sulfinate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as octadecyl It is an organic molecular entity and a 1-alkyl-sn-glycero-3-phosphocholine.
The molecule <smiles>O1C([C@@H]2[C@H]3C=4C(=CC=C5C4C=6[C@@H]1[C@@]7(O)[C@]([C@@]8([C@](O)(C9=C[C@@H](O)[C@@H](C(=C)C)O[C@H]9CC8)CC7)C)(C)C6N5)CC([C@H]3C2)=C)(C)C</smiles> is Penitrem G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is henicosanoic acid substituted by a hydroxy group at position 2. It derives from a henicosanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(O)=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate in which the 1-alkyl group is specified as hexadecyl. It is a conjugate acid of 1-hexadecyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate .