mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO</smiles> is 17alpha,21-dihydroxypregnenolone. It has the role of mouse metabolite. Its functional parent is pregnenolone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 21-hydroxy steroid.
The molecule <smiles>CCCCOC(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl</smiles> is an oxaspiro compound that is 1-oxaspiro[4.5]dec-3-en-2-one substituted by 2,4-dichlorophenyl and (butoxycarbonyl)oxy groups at positions 3 and 4, respectively. It is an acaricide from Zhejiang Udragon Bioscience. It is also related to or classified as dichlorobenzene . It is also related to or classified as oxaspiro compound, organochlorine acaricide, carbonate ester.
The molecule <smiles>CCCCCOC(=O)CC</smiles> is a propanoate ester of pentan-1-ol. It has a role as a fungal metabolite. It derives from a pentan-1-ol.
The molecule <smiles>O\N=C1/Cc2cc(Br)c(Oc3cc(C\C(C(=O)NCCc4cc(Br)c(O)c(Oc5ccc(CCNC1=O)cc5Br)c4)=N/O)cc(Br)c3O)c(Br)c2</smiles> is A macrocyclic lactam with oximo amide groups having a -E,E configuration. Isolated from the marine sponge Ianthella, it has been shown to exhibit calcium channel modulatory activity. It has the role of metabolite. It has the role of calcium channel modulator. It is also related to or classified as ketoxime . It is also related to or classified as lactam .  It is also related to or classified as organobromine compound .  It is also related to or classified as macrocycle . It is also related to or classified as polyphenol, cyclic ether.
The molecule <smiles>[H][C@@]1(N\C([C@@H](CCC([O-])=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C([O-])=O</smiles> is A dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of dinoflagellate luciferin. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O</smiles> is an optically active form of dopa having L-configuration. Used to treat the stiffness, tremors, spasms, and poor muscle control of Parkinson's disease It has a role as a prodrug, a hapten, a neurotoxin, an antiparkinson drug, a dopaminergic agent, an antidyskinesia agent, an allelochemical, a plant growth retardant, a human metabolite, a mouse metabolite and a plant metabolite. It is a dopa, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-dopa(1-). It is an enantiomer of a D-dopa. It is a tautomer of a L-dopa zwitterion.
The molecule <smiles>C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C(C=CC(=C2)/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O</smiles> is a polyketide that is (all-E)-7-(3-amino-4-hydroxyphenyl)hepta-2,4,6-trienoic acid in which the amino group has been acylated by an (all-E)-7-cyclohexylhepta-2,4,6-trienoyl group and in which the carboxy group has undergone formal condensation with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. Protoasukamycin is an intermediate in the biosynthesis of asukamycin. It has a role as a bacterial metabolite. It is an enamide, a polyketide, a member of phenols, a cyclic ketone, an enol, an enone and a secondary carboxamide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of an erucate.
The molecule <smiles>C[C@H](CCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (2E)-tridec-2-enoic acid in which the 12-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a medium-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>CC(C)NC(=S)C1=C(NC(=O)C2=CC(Br)=NN2C2=NC=CC=C2Cl)C(Cl)=CC(Cl)=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxylic acid group of 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid with the primary amino group of 2-amino-3,5-dichloro-N-(propan-2-yl)benzenecarbothioamide. It is an insecticide from Zhejiang Udragon Bioscience. It is also related to or classified as secondary carboxamide . It is also related to or classified as dichlorobenzene .  It is also related to or classified as organobromine compound . It is also related to or classified as monochloropyridine . It is also related to or classified as pyrazole insecticide.
The molecule <smiles>CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin D3. It is a conjugate acid of a tetracenomycin D3(2-).
The molecule <smiles>CC1=C(C2=C(C(=C1O)C)SC(=N2)NC)CC3=CN=CC=C3</smiles> is a member of the class of benzothiazoles that is 1,3-benzothiazole substituted by a methylnitrilo group, (pyridin-3-yl)methyl group, methyl group, hydroxy group and methyl group at position 2,4,5,6 and 7, respectively. It is a dual inhibitor of 5-lipoxygenase and thromboxane A2 synthetase and exhibits anti-inflammatory properties. The drug was being developed by Eisai (Tokyo, Japan) for the treatment of bowel disease. It has a role as an anti-inflammatory drug, a uricosuric drug and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is a member of benzothiazoles, a member of pyridines, a secondary amino compound and an organic hydroxy compound.
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12CC(=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is 8-O-demethyloxomaritidine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>COc1c(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)CCC=C(C)C)c1O</smiles> is A 3-demethylubiquinol in which the polyprenyl chain contains 8 prenyl units. It is also related to or classified as 3-demethylubiquinol .
The molecule <smiles>C(CCCCCCCCCO)CCCCCCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is 21-hydroxyhenicosanoic acid that has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an androstane.
The molecule <smiles>C1=CN=C(NC1=O)N</smiles> is an aminopyrimidine in which the pyrimidine ring bears amino and hydroxy substituents at positions 2 and 4, respectively. It is a pyrimidone, an aminopyrimidine and a pyrimidine nucleobase.
The molecule <smiles>COC1=CC(=C(C=C1)CCCC2=CC(=C(C=C2)O)OC)O</smiles> is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3=CC4=C(C=C3)OCO4)C</smiles> is N-[(4S,7R,8S)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCCCCO</smiles> is a pteridine that is lumazine substituted with a 5-hydroxypentyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO</smiles> is conjugate base of 5(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 5(S)-HPETE.
The molecule <smiles>C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2N</smiles> is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and 1,2-diaminobenzene. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor and an antineoplastic agent. It derives from a suberic acid.
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13</smiles> is galanthamine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]1(N\C([C@@H](CCC(O)=O)[C@@H]1C)=C1\CC(=O)c2c(C)c(Cc3[nH]c(CC4NC(=O)C(C)=C4C=C)c(C)c3CC)[nH]c12)C(O)=O</smiles> is A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has the role of luciferin. It is a conjugate acid of dinoflagellate luciferin(1-). It is also related to or classified as oxo dicarboxylic acid, amino dicarboxylic acid, bilenes, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@H](C(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)[C@@H](C)O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)NC(=O)C)O</smiles> is an amino tetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino tetrasaccharide comprising a 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(CC[C@H](C3(C)C)O)C</smiles> is a diterpenoid that is the 3alpha-hydroxy-11-oxo derivative of ent-cassa-12,15-diene. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](O)[C@H](OC(C)=O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> is 1-O-acetylbulbisine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-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>C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC4=CC=CC=C43)C5=CC=CC=C5.[Cl-]</smiles> is an organic chloride salt having tetrazolium violet(1+) as the counterion. It has a role as a dye, an apoptosis inducer and an antineoplastic agent. It contains a tetrazolium violet(1+).
The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)COP(O)(O)=O</smiles> is an aldonolactone phosphate that is the 6-phosphate ester of L-ascorbic acid. Its functional parent is L-ascorbic acid. It is a conjugate acid of L-ascorbate 6-phosphate(3-). It is also related to or classified as aldonolactone phosphate.
The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO</smiles> is a HPETE anion that is the conjugate base of 15-HPETE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 15-HPETE.
The molecule <smiles>CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)(O)OCC(CO)O</smiles> is a phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol 18:3/16:1 and a L-alpha-phosphatidylglycerol.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is the glucuronide-conjugated form of the phytoestrogen glycitein. It is a 7-hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from a glycitein.
The molecule <smiles>C1=CC(=CC2=[NH+]C3=C(C=CC(=C3)N)C=C21)[NH3+]</smiles> is an acridinium ion resulting from the protonation of the endocyclic nitrogen and one of the amino groups of 3,6-diaminoacridine. It is a conjugate acid of a 3,6-diaminoacridine(1+).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O)O</smiles> is a monoacyl alpha,alpha-trehalose in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is a conjugate base of a (R)-imazapic. It is an enantiomer of a (S)-imazapic(1-).
The molecule <smiles>C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O</smiles> is a biflavonoid isolated from Garcinia buchananii and has been shown to exhibit antioxidant activity. It has a role as an antioxidant. It is a biflavonoid, a member of dihydroflavonols and a secondary alpha-hydroxy ketone.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F</smiles> is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4'-(trifluoromethyl)biphenyl-2-carboxylic acid with the primary amino group of 9-[4-(4-aminopiperidin-1-yl)butyl]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide. Used (as its mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as an anticholesteremic drug and a MTP inhibitor. It is a member of piperidines, a member of fluorenes, a member of benzamides and a member of (trifluoromethyl)benzenes. It is a conjugate base of a lomitapide(1+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of two sialyl, one galactose and one glucose residue (at the reducing end) connected by sequential alpha-(2->8)-, alpha-(2->3)- and beta-(1->4)-linkages.
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@@]12CC[C@H](OC(C)=O)[C@H](O)[C@]11CCN2Cc2c(OC)c3OCOc3cc12</smiles> is 2-O-acetylbulbisine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C</smiles> is A carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5  (the 3R,4aS,5R- diastereoisomer). It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbobicyclic compound.
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)[NH2+]C)(COP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion that is the conjugate base of dihydrostreptomycin 3'alpha,6-bisphosphate arising from deprotonation of the phosphate OH groups and protonation of the guanidino and secondary amino groups; major species at pH 7.3. It is a conjugate base of a dihydrostreptomycin 3'alpha,6-bisphosphate.
The molecule <smiles>N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)O)=O)C)CC</smiles> is A member of the class of 4-pyridones that is N-ethyl-4-pyridone that is substituted at positions 2, 3, and 6 by p-chlorophenyl, carboxy, and methyl groups, respectively. It is used (particularly as its potassium salt, known as karetazan-potassium) as a chemical hybridisation agent for commercial hybrid seed production. It is not approved for use within the European Union. It has the role of chemical hybridisation agent. It is a conjugate acid of karetazan(1-). It is also related to or classified as 4-pyridones, monocarboxylic acid, biaryl, monochlorobenzenes.
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)CCCCCCCCCCCCCCO)O</smiles> is an omega-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 15-hydroxypentadecanoyl-CoA; major species at pH 7.3. It is an omega-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 15-hydroxypentadecanoyl-CoA.
The molecule <smiles>CC/C=C(\\C)/C(C#C)OC(=O)[C@@H]1C(C1(C)C)C=C(C)C</smiles> is a terminal acetylenic compound and a cyclopropanecarboxylate ester. It has a role as a pyrethroid ester insecticide. It derives from a chrysanthemic acid.
The molecule <smiles>N[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O</smiles> is 4-amino-4-deoxy-alpha-L-arabinopyranose. Its functional parent is alpha-L-arabinopyranose. It is also related to or classified as 4-amino-4-deoxy-L-arabinopyranose .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9R)-14-(benzenesulfonamido)-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[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4C</smiles> is an acetate ester and a hemiaminal. It derives from an ajmaline. It is a conjugate base of a 17-O-acetylajmalinium.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O</smiles> is a second-generation cephalosporin antibiotic having N(1)-methyltetrazol-5-ylthiomethyl, {[(cyanomethyl)sulfanyl]acetyl}amino and methoxy side-groups at positions 3, 7beta and 7alpha respectively of the parent cephem bicyclic structure. It has a role as an antibacterial drug. It is a conjugate acid of a cefmetazole(1-).
The molecule <smiles>OC(=O)C(F)(F)F.[H][C@]12C[C@H](OC(C)=O)C=C[C@@]11CCN2Cc2cc(O)c(OC)cc12</smiles> is 3-O-acetyl-8-O-demethylmaritidine Trifluoroacetic acid. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)[C@@H](C(=O)O)N</smiles> is a 2-amino-3-oxobutanoic acid and a non-proteinogenic L-alpha-amino acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.
The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O)O</smiles> is a DiHETE that consists of 6E,8Z,11Z,13E-icosatetraenoic acid having the two hydroxy groups located at positions 5 and 15. It has a role as a metabolite. It derives from a 5-HETE.
The molecule <smiles>[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion formed from L-ascorbic acid 6-phosphate by deprotonation of the 3-hydroxy group and of both hydroxy groups of the phosphate function; principal species at pH 7.3. It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O</smiles> is a glycosyloxyflavone that is apigenin substituted kaempferol in which the hydroxyl hydrogen at position 3 is replaced by a beta-D-xylosyl residue It has a role as a metabolite. It is a monosaccharide derivative, a glycosyloxyflavone and a trihydroxyflavone. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-xyloside(1-).
The molecule <smiles>CCOC(=O)C1=CC(=C(C(=C1)O)O)O</smiles> is a gallate ester obtained by the formal condensation of gallic acid with ethanol. It has a role as a plant metabolite.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])[NH3+]</smiles> is the leukotriene anion that is the conjugate base of leukotriene E4 arising from deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group. It has a role as a human metabolite. It is a dicarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene E4.
The molecule <smiles>CCCCCCC(CCOC(=O)C)O</smiles> is an acetate ester resulting from the formal condensation of the carboxy group of acetic acid with 1-hydroxy group of nonane-1,3-diol. It is a secondary alcohol and an acetate ester.
The molecule <smiles>C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is conjugate base of threo-3-methyl-L-aspartic acid. It is a conjugate acid of threo-3-methyl-L-aspartate(2-). It is also related to or classified as alpha-amino-acid anion.