anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC(\C=C\CCCCCCCCC/C=C\CCCCCCCCCCCC/C=C\C#CC(O)=O)C#C OC(\C=C\CCCCCCCCC/C=C\CCCCCCCCCCCC/C=C\C#CC(O)=O)C#C is 31-hydroxy-4Z,18Z,29E-tritriacontatrien-2,32-diynoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule COC1=CC2=C(C=C1)OC[C@@H]([C@H]2O)C3=CC(=C(C=C3)O)OC is a methoxyisoflavan that is (S)-isoflavan substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 4 and 4'. It has been isolated from Taxus yunnanensis and exhibits inhibitory activity against CYP3A4. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (S)-isoflavan.
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O is A flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has the role of radical scavenger . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is (+)-taxifolin . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as alpha-L-rhamnoside  . It is also related to or classified as tetrahydroxyflavanone , 3'-hydroxyflavanones , monosaccharide derivative , flavanone glycoside .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC/C=C/C(=O)[O-])O)O is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#21, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#21.
The molecule O=C1C[C@H]2C=C([C@@H](C(=CCOC(=O)C)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C O=C1C[C@H]2C=C([C@@H](C(=CCOC(=O)C)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C is Carneic acid L. It is also related to or classified as medium-chain fatty acid  .
The molecule C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\\C)C)OC(=O)C6=CC=CC=C6 is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a benzoate ester and an epoxide.
The molecule O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO O1[C@@H]([C@@H](O)[C@@H](O)[C@H](O)C1O)CO is the pyranose form of D-altrose.  It is also related to or classified as D-altrose  . It is also related to or classified as altropyranose .
The molecule CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C is N-[(5R,6S,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-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 CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid.
The molecule C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CCC)C(=C2C)C=C is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 12-ethyl-8-propyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite . It is a conjugate acid of 12-ethyl-8-propyl-3-vinylbacteriochlorophyllide d(1-) . It is also related to or classified as monocarboxylic acid , chlorophyllide .
The molecule CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O is n-(4-Hydroxyphenyl)acetamide in which the hydrogen of the phenolic hydroxy group is substituted by a 3-(isopropylaminoamino)-2-hydroxypropyl group. A selective beta blocker, it has been used in the emergency treatment of cardiac arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It is a propanolamine, a member of ethanolamines, a secondary alcohol, a member of acetamides and a secondary amino compound.
The molecule CC1=C(C=C(C=N1)C(=O)O)[O-] is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxy-6-methylpyridine-3-carboxylic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.
The molecule C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)O)O is a pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the gut wall, it is converted into 5-fluorouracil in the presence of pyrimidine nucleoside phosphorylase. It has a role as an antimetabolite, an antineoplastic agent and a prodrug. It is an organofluorine compound and a pyrimidine 5'-deoxyribonucleoside.
The molecule CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)CC3CCOCC3)C)OC)C is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-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 CC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O CC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@H](CCC2=O)CC(O)=O)[C@H](O)[C@@H](O)[C@@H]1O is 12-hydroxyjasmonic acid 12-O-beta-D-glucoside. Its functional parent is 12-hydroxyjasmonic acid . It is also related to or classified as beta-D-glucoside  .
The molecule O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3 O1C2=C(C(O)=C(C(O)=C2)C)C(=O)C(OC)=C1C3=CC(O)=C(OC)C(O)=C3 is 6-C-Methylmyricetin 3,4'-dimethyl ether. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F is an aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. It is a member of (trifluoromethyl)benzenes, an aromatic ether and a secondary amino compound.
The molecule C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a dopaminergic antagonist, a serotonergic antagonist and a second generation antipsychotic. It is a 1,2-benzisothiazole, a N-arylpiperazine, a bridged compound and a dicarboximide. It derives from a maleimide. It is a conjugate base of a lurasidone(1+).
The molecule C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids.
The molecule OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O is alpha-D-Manp-(1->6)-D-Manp in which the anomeric configuration at the reducing end is beta. It has the role of epitope . It is also related to or classified as alpha-D-Manp-(1->6)-D-Manp  .
The molecule C1=C(C=C(C(=C1I)[O-])I)C[C@@H](C(=O)[O-])[NH3+] is an alpha-amino-acid anion that is the conjugate base of 3,5-diiodo-L-tyrosine. It has a role as a human metabolite. It is a conjugate base of a 3,5-diiodo-L-tyrosine.
The molecule O1[C@]2([C@H]([C@](O)(C(=O)N[C@@H]2C)C1=O)/C=C/C(O)CCCCCCC)[H] O1[C@]2([C@H]([C@](O)(C(=O)N[C@@H]2C)C1=O)/C=C/C(O)CCCCCCC)[H] is Awajanomycin.  It is also related to or classified as gitoxigenin  . It is also related to or classified as organonitrogen heterocyclic compound .
The molecule O(C1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O)C O(C1=C(CC=C(C)C)C(O)=CC(O)=C1CC(O)=O)C is 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetic acid.  It is also related to or classified as phenols  . It is also related to or classified as phenylacetic acids .
The molecule CC(=CCC1=CC2=C(C=C1O)O[C@@H]3[C@H]2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and a prenyl groups at positions 2 and 8. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is an aromatic ether, a polyphenol and a member of pterocarpans. It derives from a (6aR,11aR)-pterocarpan.
The molecule CCC(C)C(CC)C(=O)NC(=O)N is an N-acylurea in which the acyl substituent is 2-ethyl-3-methylpentanoyl. A monoureide sedative, it has a duration of hypnotic effect similar to that of the short-acting barbiturates. It has a role as a sedative.
The molecule C1=CC=C(C(=C1)/C(=C(\\N)/SC2=CC=C(C=C2)N)/C#N)C(F)(F)F is a nitrile that is acrylonitrile in which the hydrogen attached to the same carbon as the cyano group has been replaced by an o-(trifluoromethyl)phenyl group, while the remaining hydrogens of the ethenyl group have been replaced by amino and (4-aminophenyl)sulfanyl groups. The configuration of the double bond is not specified. It is an inhibitor of MEK1 and MEK2. It has a role as an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor and a neuroprotective agent. It is a member of (trifluoromethyl)benzenes, a nitrile, an enamine, an organic sulfide, a substituted aniline and a primary amino compound.
The molecule COC1=C(C=CC(=C1)/C=C\\C(=O)NCCCCN=C(N)N)O is a 4-hydroxy-3-methoxycinnamoylagmatine in which the double bond of the 4-hydroxy-3-methoxycinnamoyl component has Z-geochemistry. It derives from a cis-ferulic acid.
The molecule CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)O is an 11,12-EET in which the epoxy moiety has 11R,12S-configuration. It has a role as a rat metabolite. It is a conjugate acid of an (11R,12S)-EET(1-). It is an enantiomer of an (11S,12R)-EET.
The molecule O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@H]2[C@H](O)C(OC[C@H]2O)O is A glycosylarabinose consisting of beta-D-glucopyranose and D-arabinopyranose joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose . Its functional parent is D-arabinopyranose . It is also related to or classified as glycosylarabinose .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=COC=N3 is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a hydroxy group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of phenols and a pyrroloindole.
The molecule C[C@H](CCC(=O)C(C)C(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C is a cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oic acid and coenzyme A. It has a role as a mouse metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-).
The molecule S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O S(O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O[C@H]4[C@@H](O)[C@H](O[C@@H](O)[C@@H]4NC(=O)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)O[C@@H]([C@@H]2O)CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives .
The molecule CSCCCCCCCCC(=S)NO is a methyl sulfide that is nonylthiohydroximate in which one of the terminal methyl hydrogens has been replaced by a methylthio group. It is a thiohydroximic acid and a methyl sulfide.
The molecule NC(=O)N1c2ccccc2C=Cc2ccccc12 NC(=O)N1c2ccccc2C=Cc2ccccc12 is A dibenzoazepine that is 5H-dibenzo[b,f]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant. It has the role of antimanic drug . It has the role of analgesic . It has the role of non-narcotic analgesic . It has the role of anticonvulsant . It has the role of xenobiotic . It has the role of sodium channel blocker . It has the role of mitogen . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of glutamate transporter activator . It has the role of environmental contaminant . It has the role of drug allergen . It is also related to or classified as dibenzoazepine  . It is also related to or classified as ureas .
The molecule C1[C@@H]2N(C1=O)C=CS2 is an organic heterobicyclic compound that consists of (5R)-4-thia-1-azabicyclo[3.2.0]hept-2-ene bearing a 7-keto substituent. The parent of the class of penems. It derives from a penam.
The molecule 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)CC4=CN=CC=C4 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)CC4=CN=CC=C4 is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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 CCCCCCCCCCCCCCCCCCCCCCCCCCCC=O is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of octacosan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a hydride of an octacosane.
The molecule O=C1C[C@H]2C=C([C@@H](C(=CCO)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C O=C1C[C@H]2C=C([C@@H](C(=CCO)C)[C@H]([C@@H]2[C@H](C1)C)/C=C/C=C/C(=O)O)C is Carneic acid K. It is also related to or classified as medium-chain fatty acid  .
The molecule C1=C([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl is a chlorocyclohexene that is cyclohexene which carries 5 chlorines at positions 1,3,4,5 and 6, respectively. It has (3R,4S,5S,6R) configuration. It is an enantiomer of a (3S,4R,5R,6S)-1,3,4,5,6-pentachlorocyclohexene.
The molecule COC(=O)c1ccc(O)cc1 COC(=O)c1ccc(O)cc1 is A 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has the role of antifungal agent . It has the role of neuroprotective agent . It has the role of antimicrobial food preservative . It has the role of plant metabolite . It is also related to or classified as paraben  .
The molecule CCCCCC(=O)/C=C/C=O is the enal that is (E)-non-2-enal substituted with an oxo group at C-4. It has a role as a human metabolite. It is an enal and an enone.
The molecule [H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@]1(C)CC\C=C(/C)CCC=C(C)C [H][C@]1(COP(O)(=O)OP(O)(O)=O)[C@]([H])(\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@]1(C)CC\C=C(/C)CCC=C(C)C is A triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a diphosphate group. It has the role of mouse metabolite . Its functional parent is presqualene alcohol . It is a conjugate acid of presqualene diphosphate(3-) . It is also related to or classified as triterpenoid  . It is also related to or classified as triterpenyl phosphate .
The molecule O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)C4OC(C(O)C(C4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)C6OC(C(OC7OC(C(O)C(C7)OC)C)C(C6)(NC)C)C)=O)C8(OC8C)C is Altromycin A. It is also related to or classified as glycoside  . It is also related to or classified as benzochromenone .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.
The molecule CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC is a lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.
The molecule C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O is a glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylofuranose.
The molecule [H]C(=Cc1ccccc1O)C(O)=O [H]C(=Cc1ccccc1O)C(O)=O is A monohydroxycinnamic acid in which the hydroxy substituent is located at C-2 of the phenyl ring. It has the role of plant metabolite . It is a conjugate acid of 2-coumarate . It is also related to or classified as coumaric acid .
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is a conjugate base of an oscr#19-CoA.
The molecule [H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O [H]C(=O)Nc1c(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)nc(N)[nH]c1=O is the dianion obtained by removal of the two acidic protons from the phosphate group of 2-amino-5-formylamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5'-phosphate. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as formamides , ribose monophosphate , pyrimidone , aminopyrimidine , organophosphate oxoanion .
The molecule C1=CC=C(C(=C1)N)S(=O)(=O)[O-] is an aminobenzenesulfonate that is the conjugate base of 2-aminobenzenesulfonic acid. It is a conjugate base of a 2-aminobenzenesulfonic acid.
The molecule CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are nonanoyl and pentadecanoyl respectively. It derives from a nonanoic acid and a pentadecanoic acid.
The molecule [Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1 [Cl-].COC(=O)C(C1CCCC[NH2+]1)c1ccccc1 is methylphenidate hydrochloride. It has the role of central nervous system stimulant . It is also related to or classified as hydrochloride .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of a 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule CC(C)=CCc1cc(ccc1O)C([O-])=O CC(C)=CCc1cc(ccc1O)C([O-])=O is A monohydroxybenzoate that is the conjugate base of 3-dimethylallyl-4-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monohydroxybenzoate .
The molecule N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C N12C(=[N+](C([C-](C1=O)C3=CC(=CC(=C3)Cl)Cl)=O)CC=4SC(=NC4)Cl)C(=CC=C2)C is A pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl groups respectively. A mesoionic insecticide used for control of rice hoppers. It has the role of agrochemical . It is also related to or classified as dichlorobenzene  .    It is also related to or classified as pyridopyrimidine  . It is also related to or classified as organochlorine insecticide , iminium betaine , 1,3-thiazoles .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)Cl is N-[(5S,6R,9R)-8-(4-chlorophenyl)sulfonyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)=O)OP(=O)(O)O C(C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)=O)OP(=O)(O)O is keto-D-tagatose 1,6-bisphosphate. Its functional parent is keto-D-tagatose . It is also related to or classified as D-tagatose 1,6-bisphosphate .
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CC([C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)O)O)O)O is a UDP-amino sugar that is an intermediate in the biosynthesis of the tunicamycins. It has a role as a bacterial metabolite. It is an UDP-amino sugar and a member of uridines. It is a conjugate acid of an UDP-N-acetyltunicamine-uracil(2-).