mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O</smiles> is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl and two N-acetyl-beta-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are (1->3)- and (1->6)-linked two identical branches consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannosyl residues linked in a (2->3), (1->4) and (1->2) sequence. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H](O)[C@@H](O)[C@@H](O)C=O</smiles> is A deoxypentose that is aldehydo-D-ribose in which the hydroxy group at position 5 is substituted by a hydrogen. Its functional parent is D-ribose. It is also related to or classified as deoxypentose .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is a conjugate base of a trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose.
The molecule <smiles>CC(=CC(=O)OCC1=CC(=O)OC2=CC(=C(C=C12)OC)OC)C</smiles> is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>CC/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate.
The molecule <smiles>C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O</smiles> is 8-epi-Cinchonan in which a hydrogen at position 9 is substituted by hydroxy (R configuration). A diasteroisomer of cinchonine, it occurs in the bark of most varieties of Cinchona shrubs, and is frequently used for directing chirality in asymmetric synthesis. It has a role as a metabolite. It is a cinchona alkaloid and an (8xi)-cinchonan-9-ol. It derives from a hydride of an (8S)-cinchonan.
The molecule <smiles>C1CSS[C@@H]1CCCCC(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O</smiles> is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of GMP with the carboxyl group of lipoic acid. It has a role as a mammalian metabolite. It is an acyclic mixed acid anhydride, a purine ribonucleoside 5'-monophosphate and a member of dithiolanes. It derives from a (R)-lipoic acid and a guanosine 5'-monophosphate. It is a conjugate acid of a (R)-lipoyl-GMP(1-).
The molecule <smiles>OC1OC(=CC(=C1)C(O)=O)C(O)=O</smiles> is A dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a conjugate acid of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-).   It is also related to or classified as lactol . It is also related to or classified as pyrans, dicarboxylic acid.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC5=C(C=C4)OCO5)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCN(CC)C(=O)/C(=C(\\C)/OP(=O)(OC)OC)/Cl</smiles> is a trialkyl phosphate, an organophosphate insecticide, an organochlorine insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N,N-diethyl-3-hydroxybut-2-enamide.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-38788. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)[C@@](N)(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])[2H]</smiles> is L-valine-d8. It is also related to or classified as L-valine . It is also related to or classified as deuterated compound.
The molecule <smiles>CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Br-]</smiles> is a pyridinium salt that is 1-(4-amino-2-methylpyrimidin-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium having bromide as the counterion. It is a pyridinium salt and an organic bromide salt. It contains a pyrithiamine.
The molecule <smiles>C(C(=O)[O-])(NC(=O)N)NC(=O)N</smiles> is a monocarboxylic acid anion that is the conjugate base of allantoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a member of ureas and a monocarboxylic acid anion. It is a conjugate base of an allantoic acid.
The molecule <smiles>CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is ethyl 2-[5-benzyloxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoate. It is also related to or classified as ethyl ester . It is also related to or classified as aromatic ether, biphenylyl carboxylate ester, benzyl ether, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H](CCC[C@H](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</smiles> is a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA in which the carbon at position 25 of the steroidal side chain has S configuration. It has a role as a human metabolite. It is a conjugate acid of a (25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltoheptaose heptasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It is also related to or classified as maltoheptaose heptasaccharide.
The molecule <smiles>OC1=C2C(=O)[C@]3(C(OC)=CC(=O)C=C3C)OC2=C(C(=C1)OC)Cl</smiles> is major microspecies at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O)O</smiles> is dianion of UDP-N-acetyl-6-deoxy-beta-L-talosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-talose.
The molecule <smiles>O(C1C(C2C(C3=C(C4(C(C(CC4)C(CCC=C(C)C)C(OC5OC(C(O)C(O)C5O)CO)=O)(CC3)C)C)CC2)(CC1)C)(C)C)C(=O)C</smiles> is Tsugaric acid A 21-glucosyl ester. It is also related to or classified as triterpenoid .
The molecule <smiles>[C@]1([C@@](C(OC1)=O)([C@@H](CCCCC(CC)C)O)[H])(CO)[H]</smiles> is SCB3. It is also related to or classified as primary alcohol . It is also related to or classified as butan-4-olide.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)OC)OC2=O)O</smiles> is a gibberellin ester that is the methyl ester of gibberellin A4. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A4.
The molecule <smiles>C1=CC=C(C=C1)CCCC(=O)O</smiles> is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.
The molecule <smiles>C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by an N-hydroxy-2-phenylethanimidoyl group. It is a N-hydroxyimidothioate and a glutathione conjugate. It is a conjugate acid of a (Z)-1-(glutathione-S-yl)-2-phenylacetohydroximate(1-).
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltopentaose pentasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It is also related to or classified as maltopentaose pentasaccharide.
The molecule <smiles>CC(=O)CC(=O)CC(=O)[O-]</smiles> is the conjugate base of triacetic acid; major species at pH 7.3. It is a conjugate base of a triacetic acid.
The molecule <smiles>C[C@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)[C@@]5(C)CO)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a pentol, a cyclic terpene ketone, a pentacyclic triterpenoid, a 3-oxo-5alpha-steroid and a 4alpha-hydroxymethyl steroid. It derives from a hydride of a cycloartane.
The molecule <smiles>C[N+]1(CCC[C@H]1C2=CN=CC=C2)[O-]</smiles> is a nicotine N(1')-oxide resulting from the oxidation of the pyrrolidine nitrogen of (S)-nicotine; major species at pH 7.3. It derives from a (S)-nicotine.
The molecule <smiles>CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C</smiles> is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 4. It has a role as a bacterial metabolite, an antioxidant and a marine metabolite. It is an alkylbenzene and a member of phenols.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H]1O)n1cc(CC(N)=O)c(=O)[nH]c1=O</smiles> is A member of the class of uridines that is uridine in which the hydrogen at position 5 of the pyrimidine ring is substituted by a 2-amino-2-oxoethyl group. It is also related to or classified as uridines.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.
The molecule <smiles>CCCC(C)(CC)OC</smiles> is an ether consists of a hexane chain substituted by a methoxy and a methyl group at position 3. It has a role as a human metabolite. It derives from a hydride of a hexane.
The molecule <smiles>C1CN2[C@@H](CC2=O)SC1</smiles> is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams. It is a natural product fundamental parent, a member of cephams and a saturated organic heterobicyclic parent.
The molecule <smiles>CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C</smiles> is an O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents. It has a role as an insulin release inhibitor. It derives from an alpha-D-galactose.
The molecule <smiles>CCOP(=O)=O.CCOP(=O)=O.CCOP(=O)=O.[Al+3]</smiles> is an aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It contains a fosetyl(1-).
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@](O1)([C@H](CO)O)[H])OP(=O)([O-])[O-])O[C@@H]2[C@H]([C@H]([C@@H]([C@](O2)([C@H](CO)O)[H])O)O)O)O)O[C@@H]3[C@@H](C[C@](O[C@@]3([C@@H](CO)O)[H])(OC[C@@H]4[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O4)C([O-])=O)O[C@]6(C([O-])=O)C[C@@H](O)[C@H]([C@](O6)([C@H](O)CO)[H])O</smiles> is major species at pH 7.3. It is also related to or classified as an L-alpha-D-Hep-(1->3)-4-O-phospho-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(8-) .
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional dodecanoyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-(lauroyl)-lipid IVA(6-).
The molecule <smiles>C[C@@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=CN=CC=C3</smiles> is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of validone 7-phosphate; major species at pH 7.3. It is a conjugate base of a validone 7-phosphate.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@H]4O)CO[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP([O-])(=O)[O-])[C@H](CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)[C@H](CO)O)O)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@@H]([C@H]8OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]9[C@@H](C[C@](O[C@@]9([C@@H](CO)O)[H])(OC[C@@H]%10[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%11[C@H]([C@@H]([C@H]([C@H](O%11)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O%10)C([O-])=O)O[C@]%12(C([O-])=O)C[C@@H](O)[C@H]([C@](O%12)([C@H](O)CO)[H])O)O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of lipid A-core. It is also related to or classified as lipid A oxoanion.
The molecule <smiles>OC(=O)CCCCCCC/C=C\C=C\O\C=C\CCCC</smiles> is A divinyl ether fatty acid that is (9Z,11E,14E)-nonadeca-9,11,14-trienoic acid in which the methylene group at position 10 has been replaced by oxygen. It is a conjugate acid of etheroleate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as divinyl ether fatty acid.
The molecule <smiles>OS(=O)(=O)ONc1ccc(cc1)-c1ccccc1</smiles> is N-hydroxy-4-aminobiphenyl O-sulfate. Its functional parent is hydroxylamine. Its functional parent is biphenyl-4-amine. It is also related to or classified as hydroxylamine O-sulfonic acid.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a bile acid glycine conjugate having cholic acid as the bile acid component. It has a role as a human metabolite. It derives from a cholic acid and a glycochenodeoxycholic acid. It is a conjugate acid of a glycocholate.
The molecule <smiles>C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O</smiles> is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has a role as an antipsoriatic. It derives from an anthrone. It is a tautomer of an anthracene-1,8,9-triol.
The molecule <smiles>CC[C@H](C)C(=O)O</smiles> is the (S)-enantiomer of 2-methylbutanoic acid. It is a conjugate acid of a (S)-2-methylbutanoate. It is an enantiomer of a (R)-2-methylbutyric acid.
The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[O-])OC3[C@@H]([C@H]([C@@H]([C@H](O3)COC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]8[C@@H](C[C@](O[C@@]8([C@@H](CO)O)[H])(OC[C@@H]9[C@@H](OP(=O)([O-])[O-])[C@H](OC(C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)=O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]%10[C@H]([C@@H]([C@H]([C@H](O%10)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O9)C([O-])=O)O[C@]%11(C([O-])=O)C[C@@H](O)[C@H]([C@](O%11)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is also related to or classified as lipid A oxoanion.
The molecule <smiles>C[N+](C)(C)CCOP(O)(O)=O</smiles> is the phosphate of choline; and the parent compound of the phosphocholine family. It has the role of allergen. It has the role of epitope. It has the role of hapten. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of choline phosphate(1-). It is also related to or classified as phosphocholines.
The molecule <smiles>CCCCCC(=O)C1=C(C=C(C=C1O)O)O</smiles> is a 2-acylphloroglucinol in which the acyl group is specified as hexanoyl. It is the intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). It has a role as a plant metabolite.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O</smiles> is a carbohydrate acid derivative anion that is the conjugate base of salicyluric beta-D-glucuronide, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a salicyluric beta-D-glucuronide.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a 15(S)-HETE.
The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OC[C@@H]([C@H]2O[C@@H]([C@H]([C@H]([C@@H]2OP([O-])(=O)[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)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6OP(=O)([O-])[O-])[C@H](CO)O)O[C@@H]7[C@@H](C[C@](O[C@@]7([C@@H](CO)O)[H])(OC[C@@H]8[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@@H]9[C@H]([C@@H]([C@H]([C@H](O9)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)O8)C([O-])=O)O[C@]%10(C([O-])=O)C[C@@H](O)[C@H]([C@](O%10)([C@H](O)CO)[H])O)O)O</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is also related to or classified as lipid A oxoanion.
The molecule <smiles>[H+].COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC</smiles> is an organic cation obtained by protonation of RS 39604. It is an ammonium ion derivative and an organic cation.
The molecule <smiles>N1([C@@H]2O[C@H](COP(=O)(O[C@@H]3[C@H](O[C@H](O[C@H]4[C@@H]([C@H]([C@@H](C[C@@H]4[NH3+])[NH3+])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)[NH3+])O)O)[C@@H]([C@H]3O)O)C[NH3+])[O-])[C@@H](O)C2)C(NC(=O)C=C1)=O</smiles> is 4'-(2'-deoxyuridylyl)kanamycin A(3+). Its functional parent is kanamycin A(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines, ureas.
The molecule <smiles>C[C@@H]([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)O</smiles> is dianion of L-fuculose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a L-fuculose 1-phosphate.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).
The molecule <smiles>CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)/C(=C/C)/C)OC(=O)[C@@H](C)[C@H](C)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O1)C)O)O)CO)O)O)OC(=O)[C@@H](C)CC)OC(=O)[C@@H](C)CC)CO)O)O</smiles> is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. It has been isolated from Calystegia soldanella. It has a role as a metabolite. It is a macrocyclic lactone, a pentasaccharide derivative and a resin glycoside. It derives from a tiglic acid and a jalapinolic acid.
The molecule <smiles>CC(=O)OC1CCCOC1C=O</smiles> is a member of the class of oxanes that is oxane which is substituted by a formyl group at position 2 and an acetyloxy group at position 3. It is a member of oxanes, an acetate ester and an aldehyde.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is the (S)-enantiomer of 15-HPETE. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15(S)-HPETE(1-). It is an enantiomer of a 15(R)-HPETE.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.