mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)C#N</smiles> is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxycytidine having a cyano group in the 2'-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. It has a role as an antineoplastic agent, a drug metabolite and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and a nitrile.
The molecule <smiles>[H][C@]12C[C@]([H])(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])C(=C)CO</smiles> is A norsesquiterpenoid with formula C14H22O3. It is isolated from Anisodus tanguticus and displays antiangiogenic activity by inhibiting the viability, migration, and tube formation in HUVECs. It has the role of angiogenesis inhibitor. It has the role of plant metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as sesquiterpenoid, triol, carbotricyclic compound.
The molecule <smiles>[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(C)[C@H](O)C[C@H](O)C2(C)C)C=C</smiles> is Smardaesidin D. It has the role of metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of any 1-(1Z-octadecenyl)-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate.
The molecule <smiles>[H][C@@]12C[C@]3(O)OC[C@@]1([C@H](O)CCC2(C)C)[C@@]1(O)CC[C@](C)(C=C)C=C31</smiles> is Smardaesidin C, (rel)-. It has the role of metabolite. It is also related to or classified as oxanes.
The molecule <smiles>C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CC=CC=C2)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C</smiles> is a microcystin consisting of D-alanyl, L-leucyl, (3S)-3-methyl-D-beta-aspartyl, L-phenylalanyl, (2S,3S,4E,6E,8S,9S)-3-amino-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyldecanoyl, D-gamma-glutamyl, and 2,3-didehydro-N-methylalanyl residues joined into a 25-membered macrocycle. It has a role as a bacterial metabolite, an environmental contaminant and a xenobiotic.
The molecule <smiles>[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@@]1(CO)[C@H](O)CCC2(C)C)C=C</smiles> is Smardaesidin B, (rel)-. It has the role of metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>C1CC1CN2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is [(2S,3R)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxyhexadecanoate.
The molecule <smiles>[H][C@]12[C@H](CO)[C@@]1(C)CC[C@@]1(O)[C@]22OC(=O)[C@@]11CCCC(C)(C)[C@]1([H])C(=O)[C@@H]2O</smiles> is Smardaesidin A, (rel)-. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)[C@@H](C1=CC=CC=C1)O</smiles> is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and (R)-2-hydroxy-2-phenylacetic acid. It is a secondary alcohol, a monocarboxylic acid amide and a L-cysteine derivative.
The molecule <smiles>COC(=O)CC1=CC=C(OCC(O)C(C)=C)C=C1</smiles> is A methyl ester resulting from the formal condensation of the the carboxy group of {4-[(2-hydroxy-3-methylbut-3-en-1-yl)oxy]phenyl}acetic acid with methanol. It is a natural product isolated from the culture of the deep sea-derived fungus Aspergillus westerdijkiae SCSIO 05233. It has the role of marine metabolite. It has the role of Aspergillus metabolite. Its functional parent is 2-[4-(2-hydroxy-3-methylbut-3-enoxy)phenyl]acetic acid. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as methyl ester . It is also related to or classified as benzenes, aromatic ether.
The molecule <smiles>CC(=O)c1ccc(OC2Cc3c(O2)ccc(C(C)=O)c3O)cc1O</smiles> is (+)-Ganodone. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)O</smiles> is a 3-oxo-5beta-steroid that is 5beta-pregnan-3-one carrying an additional 20alpha-hydroxy substituent. It is a 20-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-pregnane.
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\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCS(C)=O)C(=O)N2)OC(=O)C[C@@H]1O)[C@@H](C)CC</smiles> is Spiruchostatin C. It has the role of metabolite.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as spiruchostatin.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]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>CN1CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38056. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[N+]1=CC=CC=C1/C=N/O.[I-]</smiles> is an organic iodide salt that has pralidoxime as the cation. It has a role as a cholinesterase reactivator and a cholinergic drug. It is a pyridinium salt and an organic iodide salt. It contains a pralidoxime.
The molecule <smiles>[H][C@]12C\C(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])=C(\C)CO</smiles> is A norsesquiterpenoid with formula C14H22O3. It is isolated from Anisodus tanguticus. It has the role of plant metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as sesquiterpenoid, triol, carbotricyclic compound.
The molecule <smiles>CCCC[C@H]1NC(=O)C[C@@H]2OC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)[C@@H](C)CC</smiles> is Thailandepsin B. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])O</smiles> is an unsaturated fatty acid anion that is the conjugate base of 5-hydroxy-6E,8Z,11Z,14Z-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 5-HETE.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O</smiles> is Thailandepsin A. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>O[C@@H]1COC(O)[C@H](O)[C@@H]1O</smiles> is A D-ribose and the D-enantiomer of ribopyranose. It is also related to or classified as D-ribose . It is also related to or classified as ribopyranose .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC/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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)C5=NC[C@H](C)CC5)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is Solacongestidine. It has the role of metabolite. It is also related to or classified as steroid alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylglycerol(1-) that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-) . It is also related to or classified as phosphatidylglycerol(1-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](O)CO</smiles> is A  3-acyl-sn-glycerol where arachidonoyl is the 3-acyl group. It is also related to or classified as 3-acyl-sn-glycerol . It is also related to or classified as 1-arachidonoylglycerol .
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl). It is a 1,2-diacyl-sn-glycerol 3-phosphate and a decanoate ester. It is a conjugate acid of a 1,2-dicapryl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCC1=NC(C)CCC1</smiles> is 2-methyl-6-pentadecyl-2,3,4,5-tetrahydropyridine. It has the role of metabolite. It is also related to or classified as tetrahydropyridine.
The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@@H]2O[C@H]([C@](O)([C@@H](OC(=O)C)C)[C@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> is Paulomycin D. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CCOC1=CC=C(C=C1)NC(=O)C</smiles> is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is substituted by a 4-ethoxyphenyl group. It has a role as a non-narcotic analgesic, a peripheral nervous system drug and a cyclooxygenase 3 inhibitor. It is a member of acetamides and an aromatic ether. It derives from a N-phenylacetamide, a 4-ethoxyaniline and a paracetamol.
The molecule <smiles>CCCCCc1cc(O)c(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1</smiles> is sesquicannabigerol. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CN(C)N</smiles> is a member of the class of hydrazines that is hydrazine substituted by two methyl groups at position 1. It has a role as a carcinogenic agent, a teratogenic agent and a fuel. It derives from a hydrazine.
The molecule <smiles>CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)O</smiles> is a member of the class of hydroxyanthraquinones that is anthracene-9,10-dione substituted by a hydroxy group at position 1 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine.   It is also related to or classified as glucosaminoglycan . It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosamine oligosaccharide.
The molecule <smiles>C1(=C(C=C(CCCCC)C=C1O)O)C/C=C(/CCC=C(C)C)\C</smiles> is A member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of appetite enhancer. It has the role of neuroprotective agent. It has the role of cannabinoid receptor agonist. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as resorcinols, phytocannabinoid.
The molecule <smiles>CN(C)CC(=O)N1[C@@H]([C@@H](C12CN(C2)CCC(F)(F)F)C3=CC=CC=C3)CO</smiles> is 2-(dimethylamino)-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=C(C=C(C(=C1O)O)Br)Br</smiles> is a member of the class of catechols carrying two bromo substituents at positions 3 and 5. It has a role as an algal metabolite, a marine xenobiotic metabolite, a mouse metabolite and a bacterial xenobiotic metabolite. It is a member of catechols and a dibromobenzene.
The molecule <smiles>O=C1N([C@H]2C(=O)N[C@@H]1C[C@@]34C5=C(O[C@@H]3N(C(=O)C)C6=C4C=CC=C6)C=CC(C2)=C5)C</smiles> is (+)-azonazine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1ccc(cc1O)-c1coc2ccccc2c1=O</smiles> is A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 3' and 4'. It has been isolated from Penicillium purpurogenum. It has the role of Penicillium metabolite. Its functional parent is isoflavone. It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>C1CNC(=O)/C(=N/O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N\\O)/C(=O)NCCC4=C(C(=C(C=C4)Br)OC5=C(C(=C1C=C5)Br)O)Br)Br)O)Br</smiles> is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol. It has a role as a metabolite and a calcium channel modulator.
The molecule <smiles>CC(CC=1C=C2CCC3=C(C2=C(C1C(=O)O)O)C(=C4C(C=5C=CC=C(C5OC4=C3O)O[C@]6([C@]([C@]([H])(C(=C(C(=O)O)O6)O)O)([H])O)[H])=O)O)=O</smiles> is chrexanthomycin C. It has the role of radical scavenger. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(C=O)c1</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by a formyl group at position 3, a hydroxy group at position 5 and a 2,6-dihydroxybenzoyl group at position 4. Isolated from Penicillium purpurogenum, it exhibits antiviral activity. It has the role of antiviral agent. It has the role of EC 1.14.14.14 (aromatase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as benzaldehydes, benzoic acids, benzophenones, resorcinols.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)NC4=CC=C(C=C4)OC</smiles> is LSM-38059. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)/C=C/C=C/C</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of sorbic acid and the hydroxy group of ethanol. It has a role as a metabolite. It derives from a sorbic acid.
The molecule <smiles>CC1=C(O)C(=O)c2cc(O)c(O)cc2C1=O</smiles> is A  naphthoquinone that is naphthalene-1,4-dione substituted by hydroxy groups at positions 2, 6 and 7 and a methyl group at position 3. It has been isolated from Penicillium purpurogenum. It has the role of Penicillium metabolite.  It is also related to or classified as phenols . It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It derives from a L-glutamine and a L-leucine.
The molecule <smiles>C(/C(=C/C(=O)[O-])/C(=O)[O-])C(=O)[O-]</smiles> is an aconitate(3-) that is the conjugate base of cis-aconitic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a cis-aconitic acid.
The molecule <smiles>CC\C=C1/OC(=O)c2c1cc(O)c(O)c2C</smiles> is A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum. It has the role of metabolite. It has the role of Penicillium metabolite. It is also related to or classified as catechols . It is also related to or classified as gamma-lactone . It is also related to or classified as 2-benzofurans.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and hexadecanoyl respectively. It derives from a docosanoic acid and a hexadecanoic acid.
The molecule <smiles>O=C1N2C(N=C3[C@]1(O)C=CC=CO3)=C(NC([C@@H]2CC4=CC=CC=C4)=O)[C@H](CC)C</smiles> is Oxepinamide E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC[C@]1(OC)OC(=O)c2c1cc(O)c(O)c2C</smiles> is A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum. It has the role of antiviral agent. It has the role of metabolite. It has the role of Penicillium metabolite. It is also related to or classified as ether . It is also related to or classified as catechols . It is also related to or classified as gamma-lactone . It is also related to or classified as 2-benzofurans.
The molecule <smiles>CC(C)=CCC\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a glutathionyl group is attached at position 16S via a sulfide linkage. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a tricarboxylic acid and a glutathione conjugate. It is a conjugate acid of a 16(S)-glutathionyl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(2-).
The molecule <smiles>C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)CO1</smiles> is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has the role of Penicillium metabolite. Its functional parent is o-orsellinic acid. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as polyketide .    It is also related to or classified as enone . It is also related to or classified as benzoate ester, isochromenes, azaphilone.
The molecule <smiles>C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydro-8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)NC(=O)N</smiles> is a member of the class of ureas that is urea substituted by a (3beta,22E)-ergosta-4,6,8(14),22-tetraen-3-yl group at position 1. Isolated from the fruit bodies of the fungus Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has a role as a fungal metabolite. It is an ergostanoid and a member of ureas.
The molecule <smiles>C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(O)cc(O)c(O)c3C)C(=O)[C@@]2(O)[C@@H](O)O1</smiles> is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (3,4,6-trihydroxy-2-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has the role of antiviral agent. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as polyketide .    It is also related to or classified as enone . It is also related to or classified as benzoate ester, isochromenes, azaphilone.
The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)CCC(=O)O)O)O</smiles> is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)C1=C)[O-])(C)O)C</smiles> is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a pyrrolizine alkaloid, a tertiary amine oxide, a tertiary alcohol, a macrocyclic lactone, an olefinic compound and an organic heterotricyclic compound. It derives from a Senecivernine.