mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC8=CNC=N8)N</smiles> is a forty-four membered polypeptide consisting of L-His, Gly, L-Glu, Gly, L-Thr, L-Phe, L-Thr, L-Ser, L-Asp, L-Leu, L-Ser, L-Lys, L-Gln, L-Met, L-Glu, L-Glu, L-Glu, L-Ala, L-Val, L-Arg, L-Leu, L-Phe, L-Ile, L-Glu, L-Trp, L-Leu, L-Lys, L-Asn, Gly, Gly, LPro, L-Ser, L-Ser, Gly, L-Ala, L-Pro, L-Pro, L-Ser, L-Lys, L-Lys, L-Lys, L-Lys, L-Lys, and L-Lys-NH2 residues joined in sequence. Used as an adjunct to diet and exercise for the treatment of adults with type II diabetes. It has a role as a glucagon-like peptide-1 receptor agonist, a hypoglycemic agent and a neuroprotective agent. It is a polypeptide and a peptidyl amide.
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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]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>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O</smiles> is an eleven-membered branched mannooligosaccharide consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a glucosamine oligosaccharide and a Man(a1-2)Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-3)[Man(a1-2)Man(a1-6)]Man(a1-6)]Man(b1-4)GlcNAc(b1-4)GlcNAc.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H]1OC[C@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)CO</smiles> is N-[(2R,3R,4R,5S,6R)-6-(Hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide. It is also related to or classified as beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->6)-D-Galp . It is also related to or classified as oligosaccharide .
The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Ca+2]</smiles> is an organic calcium salt that is the monocalcium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
The molecule <smiles>C1[C@H](C(=O)NO1)N</smiles> is a 4-amino-1,2-oxazolidin-3-one that has R configuration. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug regimen for the treatment of tuberculosis when resistance to, or toxicity from, primary drugs has developed. An analogue of D-alanine, it interferes with bacterial cell wall synthesis in the cytoplasm by competitive inhibition of L-alanine racemase (which forms D-alanine from L-alanine) and D-alanine--D-alanine ligase (which incorporates D-alanine into the pentapeptide required for peptidoglycan formation and bacterial cell wall synthesis). It has a role as an antitubercular agent, an antiinfective agent, an antimetabolite, a metabolite and a NMDA receptor agonist. It is an organooxygen heterocyclic antibiotic, an organonitrogen heterocyclic antibiotic and a 4-amino-1,2-oxazolidin-3-one. It is a conjugate base of a D-cycloserine(1+). It is an enantiomer of a L-cycloserine. It is a tautomer of a D-cycloserine zwitterion.
The molecule <smiles>C1CC1</smiles> is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes.
The molecule <smiles>CC(CCC/C=C\\C/C=C\\CCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoate.
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)/CO</smiles> is a purine ribonucleoside 5'-triphosphate that is ATP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-triphosphate. It derives from an ATP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-triphosphate(4-).
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N</smiles> is a dipeptide formed from L-serine and L-histidine residues. It has a role as a metabolite. It derives from a L-serine and a L-histidine.
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC</smiles> is a dimeric naphthopyran with formula C32H28O11, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic hemiketal, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both the acyl groups specified is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a mouse metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C(=C(C=C3C)O)O)OC)(C)O</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group and a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antibacterial agent, an antineoplastic agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of isochromenes, a tertiary alcohol, a member of catechols, an aromatic ether and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCCCCCCC\C=C/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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as cis-3-enoyl-CoA(4-) .
The molecule <smiles>[SeH]C#N</smiles> is selenocyanic acid. It is a conjugate acid of selenocyanate. It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>OC1=C(C(=O)C2=C(C)C=C(O)C=C2[O-])C(=CC(=C1)OC)[O-]</smiles> is conjugate base of griseophenone D; major microspecies at pH 7.3. It is also related to or classified as benzophenones.
The molecule <smiles>OC(=O)[C@@H](N)CC1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H]</smiles> is L-phenylalanine-d5. It is also related to or classified as L-phenylalanine . It is also related to or classified as deuterated compound.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C[C@@H]3O)=C(O)C=C(O)C4)C=CC2O)CO</smiles> is Catechin 3'-O-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C(C(=C1)N=NC2=CC=CC=C2S(=O)(=O)O)S(=O)(=O)O</smiles> is azobenzene substituted at C-2 of each phenyl group by a sulfo group. It is a member of azobenzenes and an arenesulfonic acid. It is a conjugate acid of a 2,2'-disulfonatoazobenzene.
The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C</smiles> is a 3beta-hydroxy steroid that is cathasterone which is lacking the oxo substituent at position 6. It is a 22-hydroxy steroid, a 3beta-hydroxy steroid and a brassinosteroid. It derives from a cathasterone. It derives from a hydride of a 5alpha-campestane.
The molecule <smiles>CC(=O)N[C@H](CCC(=O)N)C(=O)[O-]</smiles> is the conjugate base of N(2)-acetyl-D-glutamine; major species at pH 7.3. It is a conjugate base of a N(2)-acetyl-D-glutamine. It is an enantiomer of a N-acetyl-L-glutaminate.
The molecule <smiles>C1=CC=C2C(=C1)C=CO2</smiles> is a benzofuran consisting of fused benzene and furan rings. It is the parent compound of the class of 1-benzofurans. It is a benzofuran and a member of 1-benzofurans.
The molecule <smiles>O1[C@H](O[C@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H](O)[C@@H](O)[C@H]([C@H]1CO)O[C@H]3O[C@@H]([C@H](O[C@H]4O[C@H]([C@H](O[C@H]5O[C@@H]([C@@H](N[C@@H]6C=C([C@@H](O)[C@H]([C@@H]6O)O)CO)[C@@H]([C@@H]5O)O)C)[C@@H]([C@H]4O)O)CO)[C@@H]([C@H]3O)O)CO</smiles> is Trestatin B. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(C2=CC=CC=C2)=CC=C1C3=CC=CC=C3</smiles> is A diphenylfuran in the the phenyl groups are located at positions 2 and 5 on the furan ring. It is also related to or classified as diphenylfuran .
The molecule <smiles>[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C</smiles> is 6-dehydrotestosterone 17-glucosiduronic acid. Its functional parent is 6-dehydrotestosterone. It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O</smiles> is an organofluorine compound that consists of quinoline bearing trifluoromethyl substituents at positions 2 and 8 as well as a (2-piperidinyl)hydroxymethyl substituent at position 4. It is an organofluorine compound, a member of piperidines, a member of quinolines and a secondary alcohol.
The molecule <smiles>C=CC[C@@H]1[C@H](C=C[C@@H]2[C@@H](O1)C=C[C@@H]3[C@@H](O2)C[C@@H]4[C@@H](O3)[C@@H]([C@@H]5[C@@H](O4)CC=C[C@@H](O5)/C=C/[C@@H](CO)O)O)O</smiles> is a polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has a role as an epitope. It is a polycyclic ether and an organic heteropentacyclic compound.
The molecule <smiles>CCC[C@@H](C[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C)O</smiles> is a macrolide antibiotic that is 4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione substituted by a 4-(2-hydroxyethoxy)benzyl group at position 3 and a (2R)-2-hydroxypentyl group at position 13 (the 3S,10R,13S stereoisomer). It is isolated from Penicillium sp.PF1163 and exhibits antifungal activity against the pathogenic fungal strain Candida albicans TIMM1768. It has a role as an antifungal agent and a Penicillium metabolite. It is a macrolide antibiotic, a secondary alcohol, a lactam and an aromatic ether.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC[C@H]([C@H](C)N)O</smiles> is a sphingoid that is 1-deoxysphinganine having cis-double bonds at positions 6, 9, 12, and 15. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a 1-deoxysphinganine.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC(C)C</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCC(=O)C1=C(C(=C(C(=C1[O-])Cl)OC)Cl)O</smiles> is a phenolate anion resulting from the removal of a proton from one of the hydroxy groups of 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one (DIF-1). The major structure at pH 7.3. It is a conjugate base of a 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one.
The molecule <smiles>[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=C([O-])C=4C(N=C([O-])C)=CC=C(C4C=C3S(=O)(=O)O)S(=O)(=O)O)C=5C=C(C=CC25)S(=O)(=O)[O-])C=C1</smiles> is Brilliant Black BN. It has the role of food colouring. It is also related to or classified as bis(azo) compound.
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-38814. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@H](C(=O)C2=C1NC3=CC=CC=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a cyclic ketone, a monosaccharide derivative, a beta-D-glucoside and an organic heterotricyclic compound.
The molecule <smiles>CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4</smiles> is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an environmental contaminant and a xenobiotic. It is an aromatic amide, a member of monofluorobenzenes, a statin (synthetic), a dihydroxy monocarboxylic acid and a member of pyrroles. It derives from a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).
The molecule <smiles>OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O</smiles> is L-sorbofuranose. It is also related to or classified as L-sorbose . It is also related to or classified as sorbofuranose.
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)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-lactose and an alpha-D-GalpNAc-(1->3)-beta-D-Galp.
The molecule <smiles>CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)[O-]</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-acetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-D-phenylalanine. It is an enantiomer of a N-acetyl-L-phenylalaninate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
The molecule <smiles>C(CC(CC(=O)[O-])(C(=O)[O-])O)C(=O)[O-]</smiles> is tricarboxylate anion of homocitric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homocitrate(2-).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)N=C(NC2=O)N</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-D-mannuronic acid; major species at pH 7.3. It is a conjugate base of a GDP-D-mannuronic acid.
The molecule <smiles>C12=C(C(C3=C(C=C(C=C3O1)[O-])C)=O)C(=CC(=C2)O)O</smiles> is conjugate base of norlichexanthone; major microspecies at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C/C=C\\1/C[C@@]2([C@@](O2)(C(=O)OCC3=CC[N+]4([C@H]3[C@@H](CC4)OC1=O)[O-])C)COC(=O)C</smiles> is a pyrrolizine alkaloid that is erucifoline in which the primary hydroxy hydrogen has been replaced by an acetyl group and the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is an acetate ester, an epoxide, a macrocyclic lactone, an olefinic compound, an organic heteropentacyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from an erucifoline.
The molecule <smiles>CC1=CC(=C(C=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has a role as a metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dimethylbenzoate.
The molecule <smiles>CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is 2-[5-(4-fluorophenoxy)-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid. It has the role of gamma-secretase modulator. It is also related to or classified as biphenylyl carboxylic acid, (trifluoromethyl)benzenes.
The molecule <smiles>OC(=O)[C@](N([2H])[2H])(C(C(CN=C(N)N)([2H])[2H])([2H])[2H])[2H]</smiles> is L-arginine-d7. It is also related to or classified as L-arginine . It is also related to or classified as deuterated compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[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)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GQ1b (d18:1/C18:0); major species at pH 7.3. It is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1)(4-) and an anionic ganglioside. It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
The molecule <smiles>CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl</smiles> is an aromatic ether that is 2-hydroxypropanoic acid in which the hydroxy group at position 2 has been converted to its 2,4-dichlorophenyl ether. It is a monocarboxylic acid, an aromatic ether and a dichlorobenzene.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)C(=O)NC(C)C)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both acyl substituents are specified as (9E)-octadecenoyl. It has a role as a mouse metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye Evans blue. The tetrasodium salt is used as a counterstain, especially in fluorescent methods to suppress background autofluorescence. It has a role as a sodium channel blocker and a teratogenic agent. It is a bis(azo) compound, a naphthalenesulfonic acid, a member of azobenzenes, a member of naphthols, a member of biphenyls, an aminonaphthalene and a primary arylamine. It is a conjugate acid of an Evans blue(4-).
The molecule <smiles>CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a nitrile that is 1,3-dihydro-2-benzofuran-5-carbonitrile in which one of the hydrogens at position 1 is replaced by a p-fluorophenyl group, while the other is replaced by a 3-(dimethylamino)propyl group. It is a member of 2-benzofurans, a nitrile, an organofluorine compound, a cyclic ether and a tertiary amino compound. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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)OC)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3S,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. 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=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CO)O)O</smiles> is a hydroxy homoflavonoid that is 2-phenyl-4H-chromen-4-one substituted by hydroxy groups at positions 5, 7, 3' and 4' and a hydroxymethyl group at position 3. It is isolated from the whole plant of Ophioglossum pedunculosum. It has a role as a plant metabolite.
The molecule <smiles>C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F</smiles> is a benzoxazine that is N-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-3(4H)-one which is substituted at position 6 by a 1,3-dioxo-1,3,4,5,6,7-hexahydro-2H-isoindol-2-yl group and at position 7 by a fluorine. A protoporphyrinogen oxidase inhibitor, it is used for the control of weeds in soya, peanuts, and a variety of vegetable and fruit crops. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a teratogenic agent. It is a benzoxazine, a terminal acetylenic compound, a dicarboximide and an organofluorine compound.
The molecule <smiles>C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as quaternary ammonium ion .