mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Galp-(1->4)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-D-Galp-(1->4)-D-Glcp .
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N</smiles> is a urea that is the N-carbamoyl derivative of L-glutamic acid. An orphan drug used to treat a deficiency in the enzyme N-acetylglutamate synthase, which leads to acute hyperammonaemia. It has a role as an orphan drug and a carbamylphosphate synthetase I activator. It is a N-acyl-L-glutamic acid and a member of ureas.
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)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[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[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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide (tetracosasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl hexasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#35, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#35.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCN(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)CCCC</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and dibutylnitrilo groups, respectively. It is also related to or classified as pyridines, quinazolines, tertiary amino compound.
The molecule <smiles>C1=CC=C(C=C1)C=S</smiles> is a thioaldehyde that is benzaldehyde in which the oxygen has been replaced by divalent sulfur. It is a thioaldehyde and a member of benzenes. It derives from a hydride of a toluene.
The molecule <smiles>CC(C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an optically active form of O-isobutyrylcarnitine having (R)-configuration. It has a role as a human metabolite. It is an O-isobutyrylcarnitine, a methyl-branched fatty acyl-L-carnitine and a saturated fatty acyl-L-carnitine.
The molecule <smiles>COC1=C(C=CC(=C1)C=NNC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4</smiles> is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an alpha-L-Fuc residue attached via an alpha-(1->6)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>CC[C@]12C[C@@](C3=NC4=CC=CC=C4[C@]35[C@H]1[NH+](CC5)CC=C2)(C(=O)OC)O</smiles> is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-2,3-dihydrotabersonine.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CCC(F)(F)F)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. 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=C\\CC#CCCCCC(=O)O</smiles> is a straight-chain polyunsaturated fatty acid composed of eighteen carbons and containing two double bonds, both with Z-geochemistry, at positions 9 and 12 as well as a triple bond at position 6. It is a polyunsaturated fatty acid, an acetylenic fatty acid, an olefinic fatty acid, a long-chain fatty acid and a straight-chain fatty acid.
The molecule <smiles>C1=CC=C(C=C1)OCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenoxyacetic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a phenoxyacetic acid.
The molecule <smiles>[H]\C(=N/O)C(=O)N[C@@H](C)CN1CCCC2=C(C1)C=CC=C2</smiles> is A member of the class of benzazepines that is 2,3,4,5-tetrahydro-1H-2-benzazepine substituted by a (2S)-2-{[(2E)-2-(hydroxyimino)acetyl]amino}propyl group at position 2. It is an antidote currently in development for nerve agent poisoning. It has the role of antidote to organophosphate poisoning. It is also related to or classified as secondary carboxamide . It is also related to or classified as aldoxime . It is also related to or classified as benzazepine . It is also related to or classified as tertiary amino compound.
The molecule <smiles>C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C</smiles> is a physalin with antimalarial and antimycobacterial activities isolated from Physalis angulata. It has a role as an antimalarial, an antimycobacterial drug and an antineoplastic agent. It is a physalin, a lactone, an enone, a 5alpha-hydroxy steroid, a 6beta-hydroxy steroid, an organic heteroheptacyclic compound and a cyclic ether.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O</smiles> is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol.
The molecule <smiles>C1=C[CH+]C=C1</smiles> is an organic cation obtained by abstraction of a hydride (H(-)) from the methylene group of cyclopentadiene. It derives from a hydride of a cyclopentadiene.
The molecule <smiles>C[C@H]1C[C@@H](OC(=O)[C@H]1C)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)COC(=O)C</smiles> is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as a coral metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a delta-lactone, an acetate ester, an ergostanoid, a withanolide, a steroid ester and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OCCN)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C</smiles> is a dialkylglycerophosphoethanolamine in which both alkyl groups are specified as geranylgeranyl. It has a role as an Escherichia coli metabolite. It is a dialkylglycerophosphoethanolamine, an isoprenoid and an olefinic phospholipid. It is a tautomer of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.
The molecule <smiles>C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O</smiles> is a 2-benzofuran compound having oxo groups at the 1- and 3-positions and a carboxy substituent at the 5-position; the cyclic anhydride formed from the carboxy groups at the 1- and 2-positions of trimellitic acid. It has a role as an epitope, an allergen and a hapten. It is a cyclic dicarboxylic anhydride, a dioxo monocarboxylic acid and a member of 2-benzofurans. It derives from a phthalic anhydride and a trimellitic acid.
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)C)C</smiles> is N-[(4R,7R,8R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)[C@@H]5O)(O)[C@@H]6OC(C7=CC=CC=C7)=O)[H])[H])OC(C)=O)[H])C=O)(COC)[C@@H](C[C@@H]3OC)O)[H]</smiles> is A diterpene alkaloid with formula C33H43NO12, originally isolated from Aconitum carmichaeli. It has the role of plant metabolite.   It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as acetate ester . It is also related to or classified as diterpene alkaloid, formamides, triol, bridged compound, benzoate ester, organic heteropolycyclic compound.
The molecule <smiles>C1=C[Te]C=C1</smiles> is a five-membered monocyclic heteroarene composed of four CH units and one tellurium atom. The parent of the class of tellurophenes. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of tellurophenes.
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)O)O[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</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->3), (1->4) and (1->4). It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-).
The molecule <smiles>CP(=O)(CC[C@@H](C(=O)O)N)O</smiles> is a 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid that has S configuration at position 2. A glutamine synthetase inhibitor, it is used (generally as the corresponding ammonium or sodium salts, known as glufosinate-P-ammonium and glufosinate-P-sodium, respectively) as a herbicide to control annual weeds and grasses. It has a role as a herbicide, an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor and an agrochemical. It is an enantiomer of a (2R)-glufosinate. It is a tautomer of a glufosinate-P zwitterion.
The molecule <smiles>CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3</smiles> is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines and a member of ethanolamines.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O</smiles> is a C-glycosyl compound that is luteolin substituted at positions 8 and 6 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite, an antioxidant and an anti-inflammatory agent. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.
The molecule <smiles>OC(CN1CCC(CC2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1</smiles> is A member of the class of piperidines that is piperidine substituted by a 2-(4-chlorophenyl)-2-hydroxyethyl group at position 1 and by a 4-fluorobenzyl group at position 4.  It is also related to or classified as secondary alcohol .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)C3(C4=CC=CC=C4NC3=O)C(=C(O2)N)C#N</smiles> is 7'-amino-1',3'-dimethyl-2,2',4'-trioxo-6'-spiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]carbonitrile. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is an amino disaccharide consisting of alpha-D-glucofuranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-galactofuranose. Its functional parent is N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CCC(CCCCCC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It derives from a suberic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexanoic acid. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-3-oxotetratriacontahexaenoyl-CoA.
The molecule <smiles>[H]C(=O)C[C@@H](C)CCC=C(C)C</smiles> is the (3S)-stereoisomer of 3,7-dimethyloct-6-enal (citronellal). It is also related to or classified as citronellal .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-aspartic acid. It derives from a L-tyrosine and a L-aspartic acid.
The molecule <smiles>CC1=CC=C(O1)C(=O)C=CC2=CC3=C(C=C2)OCO3</smiles> is 3-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-furanyl)-2-propen-1-one. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H](CCN)[C@H](C(=O)NCCCC[C@@H](C(=O)O)N)N</smiles> is a dipeptide formed by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the side-chain amino group of L-lysine. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysine(2+).
The molecule <smiles>C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O</smiles> is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-).
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ITP; major species present at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of an ITP.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O</smiles> is a HETE having a 5-hydroxy group and (6E)-, (8Z)-, (11Z)- and (14Z)-double bonds. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HETE(1-).
The molecule <smiles>O=C(NCCC1=CC=CC=C1)CCCNC(OCC)=O</smiles> is santacruzamate A. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9S)-14-[[cyclobutyl(oxo)methyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/[C@H]1[C@@H]([C@@]1(C)CC/C=C(\\C)/CCC=C(C)C)COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is a triply-charged organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of presqualene diphosphate. It has a role as a human metabolite. It is a conjugate base of a presqualene diphosphate.
The molecule <smiles>C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F</smiles> is A quaternary ammonium ion that is the N,N,N-trimethyl derivative of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)aniline. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NC3=C(C=NN3C)C#N</smiles> is N-(4-cyano-2-methyl-3-pyrazolyl)-5-(4-methylphenyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C</smiles> is a penicillin in which the substituent at position 6 of the penam ring is a (2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido group. It is a penicillin and a penicillin allergen. It derives from an ampicillin.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C=NNC(=O)C2=CC=CC=N2</smiles> is N-[(4-tert-butylphenyl)methylideneamino]-2-pyridinecarboxamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)[O-])O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5-trihydroxy-3,7-dimethoxyflavone.
The molecule <smiles>[C@@H]1([C@@H](O1)C(=O)O)C(=O)O</smiles> is the trans-2,3-epoxy derivative of succinic acid. It is an epoxide and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of a trans-2,3-epoxysuccinate(2-).
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN[C@@H](CO2)C)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>BrC1=CC(C\2=C(C(O/C2=C\C3=CC(Br)=C(O)C(Br)=C3)=O)C(=O)C4=CC(Br)=C(O)C(Br)=C4)=CC(Br)=C1O</smiles> is cadiolide B. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(C(CCCCCC(=O)[O-])N)N</smiles> is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid.
The molecule <smiles>[NH+](=O)[O-].[Cl-]</smiles> is a nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. It has a role as an oxidising agent, an apoptosis inducer and a reagent. It is a nitro compound and a chlorine molecular entity.
The molecule <smiles>CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a 3beta-sterol consisting of an ergostane skeleton with double bonds at 7- and 22-positions. It has a role as a metabolite, an anti-HSV-1 agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antifungal agent. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>NNC(N)=S</smiles> is A member of the class of thioureas that is thiourea in which a hydrogen of one of the amino groups is replaced by an amino group. It is also related to or classified as hydrazines . It is also related to or classified as thiocarboxamide, thioureas.
The molecule <smiles>CC[C@@H](C)/C=C(\\C)/C=C\\[C@H]([C@@](C)(C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O)OC)C(C)C)O)O</smiles> is a cyclodepsipeptide that is isolated from Papua New Guinea collections of the marine sponges Theonella mirabilis and Theonella swinhoei. It exhbits anti-HIV-1 activity and cytotoxicity against some human cancer cell lines. It has a role as an anti-HIV-1 agent, a marine metabolite and an antineoplastic agent. It is a cyclodepsipeptide, an olefinic compound, a secondary alcohol and a tertiary alcohol.
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=NC=CS3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC(=O)OC1=CNC2=C1C(=C(C=C2)Br)Cl</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It is an octanoate ester, a chloroindole and a bromoindole. It derives from an indoxyl.