anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(CCCCCCC(O)=O)CC(O)=O OC(CCCCCCC(O)=O)CC(O)=O is an alpha,omega-dicarboxylic acid that is decanedioic (sebacic) acid carrying a hydroxy substituent at position 3. It has the role of human urinary metabolite . Its functional parent is sebacic acid . It is a conjugate acid of 3-hydroxysebacate . It is a conjugate acid of 3-hydroxysebacate(2-) . It is also related to or classified as dicarboxylic fatty acid , alpha,omega-dicarboxylic acid , 3-hydroxy carboxylic acid .
The molecule CCCCCCCCCCCCCC(=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 is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of myristic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A and a tetradecanoic acid. It is a conjugate acid of a myristoyl-CoA(4-).
The molecule CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O is the anion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of sphinganine 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sphinganine 1-phosphate.
The molecule 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)CC(=O)CCCCCCCCCCC(=O)[O-])O is an acyl-CoA oxoanion that is the pentaanion of 3-oxotetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxotetradecanedioyl-CoA.
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-xylopyranosyl derivative. It is a glycoside and a glycosylmannose. It derives from a beta-D-xylose.
The molecule C12=C(C(=C(C(=C1O)O)S(=O)(=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)S(=O)(=O)[O-])O is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid. It is a conjugate base of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid.
The molecule 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]2O)CO)O)O)O)O)O is a glycosylgalactose consisting of alpha-L-fucopyranose and alpha-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-galactose.
The molecule CC(=O)CC=C is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O is a trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a lysophosphatidylcholine 17:0 in which the acyl group at position 1 is 1-heptadecanoyl and the hydroxy group at position 2 is unsubstituted. It derives from a heptadecanoic acid.
The molecule CCCCCCCCCCCCCCC[C@H](CC1(CCC2(O1)C=CC(=O)C=C2)OC)O is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-dien-8-one substituted by a (2R)-2-hydroxyheptadecyl moiety and a methoxy group at position 2. It is isolated from the leaves of Amomum aculeatum and exhibits anticancerous efficacy against human lung carcinoma, hormone-dependent human prostate carcinoma and human breast carcinoma. It has a role as an antineoplastic agent and a plant metabolite. It is an oxaspiro compound, a cyclic ketal, an enone and a secondary alcohol.
The molecule C/C=C\\1/C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC is an organic cation which is an intermediate in the biosynthetic pathway leading to the synthesis of the monoterpenoid indole alkaloids, catharanthine and tabersonine. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound, an organic cation and an acetate ester.
The molecule CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O CC(=O)C12N\C(=C/C3=NC(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O is octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3. It is also related to or classified as precorrin carboxylic acid anion .
The molecule C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCCCN)N)O)N is an L-lysyl ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-lysyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC([O-])=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C is A dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as carbohydrate acid derivative anion .
The molecule CC(CCC(=O)O)CC(=O)O is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate.
The molecule CC(=CCC/C(=C/COC(=O)C)/C)C is a monoterpenoid that is the acetate ester derivative of geraniol. It has a role as a plant metabolite. It is an acetate ester and a monoterpenoid. It derives from a geraniol.
The molecule C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O is the open-chain form of D-fructose. It is a keto-fructose and a D-fructose. It is an enantiomer of a keto-L-fructose.
The molecule C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N.OS(=O)(=O)O is an aminoglycoside sulfate salt resulting from the treatment of paromomycin with sulfuric acid. A broad-spectrum antibiotic, it is used for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It derives from a paromomycin.
The molecule C1COC2=C(O1)C=CC(=C2)C=O is a heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is a heteroarenecarbaldehyde and a benzodioxine.
The molecule CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC(=C(C=C36)OC)OC)C1 is a monoterpenoid indole alkaloid with formula C24H28N2O3, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, an aromatic ether, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound and a tertiary amino compound.
The molecule Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-monophosphate(2-)  .
The molecule C1=CC=C(C=C1)CC2=CC(=O)C(=CN2)C(=O)N is a member of the class of 4-pyridones that is 4-pyridone in which the hydrogens at positions 3 and 6 have been replaced by aminocarbonyl and benzyl groups, respectively. It has been isolated from the Cynodon dactylon-associated endophytic fungus Cladosporium herbarum IFB-E002 and from a sponge-derived Aspergillus niger. It has a role as an Aspergillus metabolite. It is a member of 4-pyridones, a monocarboxylic acid amide and an alkaloid.
The molecule CCCCCCCCCC(C(C(=O)O)O)O is a dihydroxy monocarboxylic acid that is dodecanoic acid (lauric acid) in which a hydrogen at position 2 and a hydrogen at position 3 have each been replaced by a hydroxy group. It is a dihydroxy monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2,3-dihydroxydodecanoate.
The molecule CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C5)C)C)CO is a steroid lactone that is a 4-norwithanolide with a 2,5-dien-1-one system isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone and a steroid lactone.
The molecule [O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1 [O-]P([O-])(=O)OCC(=O)Cc1c[nH]cn1 is dianion of 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 2 and 3 and a carboxy group at position 28 (the 2alpha,3beta stereoisomer). It is isolated from Olea europaea and Salvia canariensis and exhibits anti-inflammatory, antioxidant and antineoplastic activity. It has a role as an antioxidant, an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an oleanane.
The molecule CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)OC is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It has a role as a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an enone, a macrolide antibiotic, a monosaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate base of a macrocin(1+).
The molecule CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the exocylic amino hydrogens on the purine fragment are replaced by methyl groups. It is a 3',5'-cyclic purine nucleotide, a nucleoside 3',5'-cyclic phosphate and a tertiary amino compound. It derives from a hydride of a 3',5'-cyclic AMP.
The molecule C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O is a C-glycosyl compound that is luteolin substituted at positions 6 and 8 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has a role as a metabolite. It is a tetrahydroxyflavone and a C-glycosyl compound. It derives from a luteolin.
The molecule C=CCC1=CC=CC=C1O is a member of the class of phenols that is phenol carrying an allyl group at position 2. It has a role as an antifungal agrochemical.
The molecule CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 is A carboxylic ester resulting from the formal condensation between 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid and the alcoholic hydroxy group of hydroxy(3-phenoxyphenyl)acetonitrile. It has the role of agrochemical . It has the role of molluscicide . It has the role of pyrethroid ester insecticide . It has the role of pyrethroid ester acaricide . Its functional parent is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid . It is also related to or classified as nitrile  .  It is also related to or classified as organochlorine compound  . It is also related to or classified as aromatic ether , cyclopropanecarboxylate ester .
The molecule C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCC/C=C/C=C/C3=CC=CC=C3 is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
The molecule CC(=O)O[C@@H]1CC[C@]2([C@](C1(C)C)(CC[C@@]3([C@@]2(CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)O)C)O)C is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a cyclic ketone, a delta-lactone and an acetate ester.
The molecule C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of asiatic acid with beta,23alpha-trihydroxyurs-12-en-28-oic acid 28-O-beta-D-glucopyranose. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside and a carboxylic ester. It derives from an asiatic acid. It derives from a hydride of an ursane.
The molecule C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O.CS(=O)(=O)O is a methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It contains an eribulin(1+).
The molecule C1=CC=C(C(=C1)/C=C\\C(=O)O)[O-] is a 2-coumarate that is the conjugate base of cis-2-coumaric acid. It is a conjugate base of a cis-2-coumaric acid.
The molecule CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is a conjugate acid of 1,3,7-trimethylurate . It is also related to or classified as oxopurine .
The molecule C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)[O-])O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O)O)O)O is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}.
The molecule c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41 c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41 is C60 fullerene. It has the role of geroprotector . It is also related to or classified as fullerene  .
The molecule C1=CC=C(C=C1)NC(=S)N is a member of the class of thioureas that is thiourea in which one of the hydrogens is replaced by a phenyl group. Depending on their genetic makeup, humans find it either very bitter-tasting or tasteless. This unusual property resulted in N-phenylthiourea being used in paternity testing prior to the advent of DNA testing. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor. It derives from a thiourea.
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryl (decanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It derives from a decanoic acid, a linoleic acid and a hexadecanoic acid. It is a conjugate acid of a N-capryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule C/C/1=C/2\\[C@H]([C@]([C@@]([NH2+]2)([C@H]3[C@@H]([C@@](C(=N3)/C(=C\\4/[C@H](C(C(=N4)/C=C\\5/[C@H]([C@](C1=N5)(C)CC(=O)[O-])CCC(=O)[O-])(C)C)CCC(=O)[O-])/C)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-] is a precorrin carboxylic acid anion arising from global deprotonation of the seven carboxy groups and protonation of the secondary amino group of the precorrin derivative hydrogenobyrinic acid; major species at pH 7.3. It is a conjugate base of a hydrogenobyrinic acid and a hydrogenobyrinate(4-).
The molecule CCCC1=CC=CC=C1O is a member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has a role as a flavouring agent and a plant metabolite.
The molecule CC[C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC is conjugate acid of 16-methoxytabersonine arising from protonation of the endocyclic tertiary amino group. It is a conjugate acid of a 16-methoxytabersonine.
The molecule CC(C)CC(C(=O)[O-])N is an alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and a branched-chain amino-acid anion. It is a conjugate base of a leucine.
The molecule CC[Pb](CC)(CC)CC is an organolead compound consisting of four ethyl groups joined to a central lead atom. It derives from a hydride of a plumbane.
The molecule CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O.Cl is a hydrochloride salt resulting from the formal reaction of equimolar amounts of alvocidib and hydrogen chloride. A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an antirheumatic drug, an apoptosis inducer and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains an alvocidib(1+).
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O is a very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a tetratriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate.
The molecule O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phosphate group at position 5. Its functional parent is beta-D-arabinofuranose . It is also related to or classified as D-arabinose 5-phosphate .
The molecule C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN)N is an L-ornithine derivative that is the amide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-ornithine derivative.
The molecule CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).
The molecule 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[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O)O)O is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA.
The molecule CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion.
The molecule C(=C\\C(=O)[O-])\\C(=CC(=O)[O-])/C=C\\C(=O)[O-] is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-carboxyethenyl)-cis,cis-muconic acid.
The molecule C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N is a tripeptide composed of L-alanine, glycine, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-histidine.
The molecule CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O)O is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-).
The molecule C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is a member of salicylamides, a member of salicylanilides and a benzanilide fungicide.
The molecule COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a 6-O-sinapoyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin and a trans-sinapic acid.
The molecule C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O3)O is a 2',3'-cyclic pyrimidine nucleotide that is CMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a cytidine 5'-phosphate and a 2',3'-cyclic pyrimidine nucleotide. It derives from a cytidine 5'-monophosphate.