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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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.


The molecule <smiles>C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)[C@@H](O)O1</smiles> <smiles>C\C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)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 (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]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=CC=C5)O)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is pinocembrin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone, a neohesperidoside, a disaccharide derivative and a (2S)-flavan-4-one. It derives from a pinocembrin.


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1Cc2cc(CO)c(CCO)c(C)c2C1=O</smiles> <smiles>C[C@@H]1Cc2cc(CO)c(CCO)c(C)c2C1=O</smiles> is (2R)-pterosin P. It has the role of metabolite . It is also related to or classified as indanones .


The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)NC1=O)C)C)C</smiles> <smiles>S([C@]1(N(C(=O)[C@@H](SC)NC1=O)C)C)C</smiles> is Lasiodipline B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=CC(=C(C(=C1)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O</smiles> is a phenolate anion that is the conjugate base of sulochrin, obtained by deprotonation of one of the phenolic hydroxy groups; major species at pH 7.3. It is a conjugate base of a sulochrin.


The molecule <smiles>CC(C)C1=CN2C(=N1)N(C)C(=O)C1=C2N(C)C=N1</smiles> <smiles>CC(C)C1=CN2C(=N1)N(C)C(=O)C1=C2N(C)C=N1</smiles> is an imidazopurine that is 4,5-dihydro-1H-imidazo[2,1-b]purine substituted by methyl, oxo, methyl, and isopropyl groups at positions 1, 4, 5, and 7, respectively. It is a natural product isolated from the deep-sea-derived fungus Aspergillus sp. SCSIO Ind09F01. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as alkaloid  . It is also related to or classified as imidazopurine .


The molecule <smiles>C[C@H]1[C@H](O)c2cc(C)c(CCO)c(C)c2C1=O</smiles> <smiles>C[C@H]1[C@H](O)c2cc(C)c(CCO)c(C)c2C1=O</smiles> is (2S,3S)-pterosin C. It has the role of metabolite . It is also related to or classified as indanones .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite . It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-)  . It is also related to or classified as omega-carboxyacyl-CoA(5-)  .


The molecule <smiles>CC(=CCC1=C2C(=CC(=C1OC)O)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 8, methoxy groups at positions 3 and 9 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.


The molecule <smiles>C[C@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O</smiles> <smiles>C[C@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O</smiles> is (2S,3S)-sulfated pterosin C. It has the role of metabolite . It is also related to or classified as indanones .


The molecule <smiles>CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CC=NC=C2)CO)C3=CC=CC=C3</smiles> <smiles>CCC(=O)N(C)C[C@H]1[C@@H]([C@H](N1C(=O)CC2=CC=NC=C2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(1-oxo-2-pyridin-4-ylethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylpropanamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CN</smiles> is a amino acid amide with 2,6-dimethylaniline and glycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.


The molecule <smiles>C[C@@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O</smiles> <smiles>C[C@@H]1[C@H](O)c2cc(C)c(CCOS(O)(=O)=O)c(C)c2C1=O</smiles> is (2R,3S)-sulfated pterosin C, (+)-. It has the role of metabolite . It is also related to or classified as indanones .


The molecule <smiles>C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O</smiles> is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). It has a role as a coenzyme, a diagnostic agent, a human metabolite and a cofactor.


The molecule <smiles>CC(=O)O[C@@H](C\C(C)=C\CCc1ccoc1)\C=C(/C)CC[C@@H](OC(C)=O)[C@]1(C)CCC(=O)O1</smiles> <smiles>CC(=O)O[C@@H](C\C(C)=C\CCc1ccoc1)\C=C(/C)CC[C@@H](OC(C)=O)[C@]1(C)CCC(=O)O1</smiles> is irciformonin F. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>[H][C@]12C[C@](O)(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])C(C)=C</smiles> <smiles>[H][C@]12C[C@](O)(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])C(C)=C</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 tertiary allylic alcohol  . It is also related to or classified as sesquiterpenoid , triol , carbotricyclic compound .


The molecule <smiles>[NH3+]C(CO)(CO)CO</smiles> <smiles>[NH3+]C(CO)(CO)CO</smiles> is Htris. It has the role of buffer . It is a conjugate acid of tris . It is also related to or classified as triol .


The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)Cl</smiles> is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which the meta-hydrogen of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a non-proteinogenic L-alpha-amino acid, a member of monochlorobenzenes and a L-phenylalanine derivative.


The molecule <smiles>CC(=O)O[C@@H](C\C(C)=C\CCc1ccoc1)\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1</smiles> <smiles>CC(=O)O[C@@H](C\C(C)=C\CCc1ccoc1)\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1</smiles> is 10-acetylirciformonin B. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]([NH+]2C[C@@H](N1C)CC23CCC(=O)CC3)CC=4C=CC(=CC4)OC</smiles> <smiles>C1[C@@H]([NH+]2C[C@@H](N1C)CC23CCC(=O)CC3)CC=4C=CC(=CC4)OC</smiles> is major species at pH 7.3. It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(COP(=O)(O)O)N)O)O)O)O)N</smiles> is an aminoglycoside phosphate, an ortho ester and a hygromycin. It is a conjugate base of a 7''-O-phosphohygromycin B(1+).


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@@H](C)CO</smiles> <smiles>[H][C@]12C[C@]([H])(C[C@]11[C@H](C)[C@@H](O)[C@H](O)C[C@]21[H])[C@@H](C)CO</smiles> is A norsesquiterpenoid with formula C14H24O3. It is isolated from Anisodus tanguticus. It has the role of plant metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as sesquiterpenoid , triol , carbotricyclic compound .


The molecule <smiles>CC(=O)O[C@H](CC\C(C)=C\[C@@H](O)C\C(C)=C\CCc1ccoc1)[C@]1(C)CCC(=O)O1</smiles> <smiles>CC(=O)O[C@H](CC\C(C)=C\[C@@H](O)C\C(C)=C\CCc1ccoc1)[C@]1(C)CCC(=O)O1</smiles> is 15-acetylirciformonin B. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CC(=O)NCCCCCC[NH3+].[Cl-]</smiles> is the organoammonium salt formed from equimolar amounts of N(6)-(3,5-dioxo-1,2-diphenylpyrazolidin-4-ylacetyl)-6-aminohexanoic acid (Butaz) and hydrogen chloride. It is a member of pyrazolidines and an organoammonium salt.


The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC(=O)[C@H]3CO2)O</smiles> is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one carrying a 4-hydroxy-3-methoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a lignan, a gamma-lactone, a furofuran and a member of guaiacols.


The molecule <smiles>C\C(CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/[C@@H](O)C\C(C)=C\CCCC(=O)CO</smiles> <smiles>C\C(CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/[C@@H](O)C\C(C)=C\CCCC(=O)CO</smiles> is ircinolin A. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])C[C@@H]([C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])O)O</smiles> is a tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mugineic acid. It is a conjugate acid of a mugineate(2-).


The molecule <smiles>C\C(C[C@H](O)\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/CCc1ccoc1</smiles> <smiles>C\C(C[C@H](O)\C=C(/C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)=C/CCc1ccoc1</smiles> is irciformonin B. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>C1[C@@H]([NH+]2C[C@@H](N1)CC23CCC(=O)CC3)CC=4C=CC(=CC4)OC</smiles> <smiles>C1[C@@H]([NH+]2C[C@@H](N1)CC23CCC(=O)CC3)CC=4C=CC(=CC4)OC</smiles> is major species at pH 7.3. It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>NN</smiles> is an azane and a member of hydrazines. It has a role as an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate base of a hydrazinium(1+). It is a conjugate acid of a hydrazinide.


The molecule <smiles>OC(=O)CC(\N=C/C=C1CC(NC(=C\1)C(O)=O)C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC(\N=C/C=C1CC(NC(=C\1)C(O)=O)C(O)=O)C(O)=O</smiles> is Miraxanthin-II. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])[O-])/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of adenosylcobinamide phosphate. It is a conjugate base of an adenosylcobinamide phosphate.


The molecule <smiles>OC[C@H]1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> is A glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of  myricetin. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite . Its functional parent is myricetin . It is also related to or classified as arabinoside  .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as pentahydroxyflavone , monosaccharide derivative .


The molecule <smiles>COCC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> <smiles>COCC(=O)N1[C@H]([C@@H]([C@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)OC)O)=O)[C@H]([C@H]3O)O</smiles> is trans-feruloyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate . Its functional parent is trans-ferulate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C=CCCCCCCCCC[N+](=O)[O-]</smiles> is a nitroalkene that is 1-undecene substituted by a nitro group at position 11. Metabolite observed in cancer metabolism. It has a role as a human metabolite.


The molecule <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A xylose derivative that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by myricetin. it has been isolated from Mimosa diplotricha. It has the role of plant metabolite . Its functional parent is myricetin .  It is also related to or classified as glycosyloxyflavone  . It is also related to or classified as pentahydroxyflavone , xylose derivative , monosaccharide derivative .


The molecule <smiles>C12=C(N=CN=C1N3C=C(C4CC3OC=C4C=O)C=O)NC=N2</smiles> <smiles>C12=C(N=CN=C1N3C=C(C4CC3OC=C4C=O)C=O)NC=N2</smiles> is A carbonyl adduct of adenine composed of an adenine modified by a malondialdehyde trimer. Its functional parent is adenine . It is also related to or classified as dialdehyde .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a linear amino pentasaccharide consisting of three galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown. It is an amino pentasaccharide and a glucosamine oligosaccharide.


The molecule <smiles>OC[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a   alpha-D-arabinofuranosyl residue at position 3 via a glycosidic linkage. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as alpha-D-arabinoside  . It is also related to or classified as monosaccharide derivative , quercetin O-glycoside .


The molecule <smiles>C(=O)([C@H](CCC(NCC)=O)N)O</smiles> <smiles>C(=O)([C@H](CCC(NCC)=O)N)O</smiles> is A N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has the role of geroprotector . It has the role of neuroprotective agent . It has the role of plant metabolite . It is also related to or classified as N(5)-alkyl-L-glutamine .


The molecule <smiles>CC1=CC2=C(C=C1)OC(=O)C=C2</smiles> is a member of the class of coumarins that is coumarin in which the hydrogen at position 6 is replaced by a methyl group. It has a role as a fragrance and an allergen.


The molecule <smiles>[H][C@@](C)(CCC(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is an acyl-CoA(4-) that is the tetraanion of choloyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as 3alpha-hydroxy bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1CO[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a beta-D-xylopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite . It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as xylose derivative , quercetin O-glycoside , monosaccharide derivative .


The molecule <smiles>COC1=C2C(=C(C=C1)O)OC3=C4[C@@H]5C=CO[C@@H]5OC4=CC(=C3C2=O)OC</smiles> is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of the parent sterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a sterigmatocystin.


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).


The molecule <smiles>COC(=O)C1=C(C=CC2=C1C(=O)C1=C(O2)C=C(CO)C=C1O)S(C)=O</smiles> <smiles>COC(=O)C1=C(C=CC2=C1C(=O)C1=C(O2)C=C(CO)C=C1O)S(C)=O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by methoxycarbonyl, methylsulfinyl, hydroxymethyl and hydroxy groups at positions 1, 2, 6 and 8, respectively. It is a natural product isolated from the deep-sea-derived fungus Aspergillus sp. SCSIO Ind09F01. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It is also related to or classified as sulfoxide  . It is also related to or classified as methyl ester  . It is also related to or classified as phenols  . It is also related to or classified as xanthones , aromatic ester .


The molecule <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(OC)cc(O)cc2o1</smiles> <smiles>COc1cc(ccc1O)-c1cc(=O)c2c(OC)cc(O)cc2o1</smiles> is A dimethoxyflavone that is the 5,3'-di-O-methyl derivative of luteolin. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite . Its functional parent is luteolin . It is also related to or classified as dimethoxyflavone , dihydroxyflavone .


The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@@H]([C@H](CCCC(=O)[O-])O)O</smiles> is a dihydroxyicosatetraenoate that is the conjugate base of (5S,6S)-dihydroxy-(7E,9E,11Z,14Z)-icosatetraenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a dihydroxyicosatetraenoate and a leukotriene anion.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3CC3)CNS(=O)(=O)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@H]2CO)CC3CC3)CNS(=O)(=O)C</smiles> is LSM-38068. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O</smiles> <smiles>COc1cc(O)c2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from  Mimosa diplotricha. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trimethoxyflavone , dihydroxyflavone .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)O)O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C(=C4)O)O)=O)[C@H]([C@H]3O)O</smiles> is trans-caffeoyl-AMP(1-). Its functional parent is adenosine 5'-monophosphate . Its functional parent is trans-caffeate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl</smiles> is a member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has a role as a proinsecticide and a proacaricide. It is an organofluorine acaricide, an organochlorine acaricide, an organochlorine insecticide, an organofluorine insecticide, a member of monochlorobenzenes, a nitrile, a member of pyrroles and a hemiaminal ether. It derives from a tralopyril.


The molecule <smiles>COc1ccc2c(oc(-c3cc(OC)c(OC)cc3O)c(OC)c2=O)c1OC</smiles> <smiles>COc1ccc2c(oc(-c3cc(OC)c(OC)cc3O)c(OC)c2=O)c1OC</smiles> is A pentamethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8, 4' and 5' and a hydroxy group at position 2'. It has been isolated from  Mimosa diplotricha. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as monohydroxyflavone , pentamethoxyflavone .


The molecule <smiles>C1=CC=C(C=C1)CN</smiles> is a primary amine compound having benzyl as the N-substituent. It has been isolated from Moringa oleifera (horseradish tree). It has a role as an EC 3.5.5.1 (nitrilase) inhibitor, a plant metabolite and an allergen. It is a primary amine and an aralkylamine. It is a conjugate base of a benzylaminium.


The molecule <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> <smiles>C1C2(CN1CC3=NC=CS3)[C@@H]([C@H](N2CC4=CN=CC=C4)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-3-phenyl-1-(3-pyridinylmethyl)-6-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> <smiles>COc1c(O)ccc2c1oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 7, 3' and 4' and methoxy groups at positions 3 and 8. Isolated from  Mimosa diplotricha, it exhibits cytotoxic activity against human cancer cell lines. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is flavone .   It is also related to or classified as catechols  . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is 1-[(3S,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@@H]3[C@H]([C@@H](O[C@H]4[C@H]3O[C@@](OC4)(C)C(=O)[O-])O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)O)OC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)O)O)O</smiles> is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet the structure shown and its molfile represent only one of the possible substitution patterns.


The molecule <smiles>C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O</smiles> is a lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R. It is a lactol and a monoterpenoid.


The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> <smiles>COc1cc(cc(OC)c1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A flavonolignan isoalted from Mimosa diplotricha. It has the role of plant metabolite . It is also related to or classified as polyphenol , dimethoxybenzene , benzodioxine , flavonolignan .


The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1</smiles> <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1</smiles> is tetraanion of cyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCC(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)O</smiles> is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methyldodecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methyldodecanoyl-CoA(4-).


The molecule <smiles>C1[C@@H]([NH+]2C[C@@H](N1C)CC23CCC(=O)CC3)CC=4C=CC(=CC4)O</smiles> <smiles>C1[C@@H]([NH+]2C[C@@H](N1C)CC23CCC(=O)CC3)CC=4C=CC(=CC4)O</smiles> is major species at pH 7.3. It is also related to or classified as tertiary ammonium ion  .


The molecule <smiles>COc1ccc-2c(COc3c-2oc2c(OC)c(OC)ccc2c3=O)c1O</smiles> <smiles>COc1ccc-2c(COc3c-2oc2c(OC)c(OC)ccc2c3=O)c1O</smiles> is A hydroxyhomoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by a hydroxy group at position 4 and methoxy groups at positions 3, 10 and 11. It has been isolated from Mimosa diplotricha. It has the role of plant metabolite . It is also related to or classified as aromatic ether , organic heterotetracyclic compound , hydroxy homoflavonoid .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)[O-])O)O)O</smiles> is an organic sulfamate oxoanion resulting from the removal of the proton from the sulfamic acid group of N-sulfo-D-glucosamine. It is a conjugate base of a N-sulfo-D-glucosamine.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C</smiles> is an androstanoid that is (5alpha)-androst-1-en-17beta-yl propanoate substituted by an oxo group at position 3. It is a steroid ester, a 3-oxo-Delta(1) steroid and an androstanoid. It derives from a hydride of a 5alpha-androstane.


The molecule <smiles>COc1ccc2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O</smiles> <smiles>COc1ccc2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O</smiles> is A monohydroxyflavone that is flavone substituted by a hydroxy group at position 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from the aerial parts of Mimosa diplotricha. It has the role of metabolite . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as trimethoxyflavone , monohydroxyflavone .


The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)O)I)O</smiles> is a phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate acid of a 4-hydroxy-3-iodophenylpyruvate.


The molecule <smiles>CC1=CC[C@@H](C([C@@H]1CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)(C)C)O</smiles> is a triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua). It is a triterpenoid, a monocyclic compound and a secondary alcohol.


The molecule <smiles>C[NH2+]CCCC[NH3+]</smiles> is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methylputrescine.


The molecule <smiles>COc1ccc(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC</smiles> <smiles>COc1ccc(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC</smiles> is A tetramethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8 and 4' and a hydroxy group at position 3'. Isolated from the aerial parts of Mimosa diplotricha, it exhibits antiproliferative activity. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as monohydroxyflavone , tetramethoxyflavone .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope and a bacterial metabolite. It is a mycolic acid and an ultra-long-chain fatty acid. It is a conjugate base of a methoxy mycolate.


The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O</smiles> is a 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has a role as an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a 3beta-sterol and a member of pyridines. It derives from a hydride of an androstane.


The molecule <smiles>COc1cc(O)c(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC</smiles> <smiles>COc1cc(O)c(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has the role of plant metabolite . Its functional parent is flavone . It is also related to or classified as dihydroxyflavone , tetramethoxyflavone .


The molecule <smiles>C(=O)(N)NC(=O)NC(=O)[O-]</smiles> is an organic anion resulting from the deprotonation of the carbamic acid group of 1-carboxybiuret. It is a conjugate base of a 1-carboxybiuret.


The molecule <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4R,7S)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)c1ccc(O)c(O)c1</smiles> <smiles>CC(=O)c1ccc(O)c(O)c1</smiles> is 3,4-dihydroxyacetophenone. It has the role of metabolite . It is also related to or classified as acetophenones .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is a retinyl palmitate and an all-trans-retinyl ester. It derives from an all-trans-retinol.


The molecule <smiles>Cn1ccc(=O)[nH]c1=O</smiles> <smiles>Cn1ccc(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil with a methyl group substituent at position 1. It has the role of metabolite . Its functional parent is uracil . It is also related to or classified as pyrimidone , nucleobase analogue .


The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N1)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)[C@@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CO)O</smiles> is a heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Ser-Hyp-Gly-Ser-Ser-Cys-Ser-Hyp-Thr-Ser-Tyr-Asn-Cys-Cys-Arg-Ser-Cys-Asn-Hyp-Tyr-Thr-Lys-Arg-Cys-Tyr-NH2 with three disulfide bridges between cysteine residues 1-16, 8-19 and 15-26. Isolated from the venom of the fish-hunting snail Conus geographus. It has a role as a venom, a neurotoxin, a calcium channel blocker and a marine metabolite. It is a polypeptide, a heterodetic cyclic peptide, an organic disulfide and a peptidyl amide.


The molecule <smiles>O=C1CCC2(CC1)CC3NCC(CC4=CC=C(O)C=C4)[NH+]2C3</smiles> <smiles>O=C1CCC2(CC1)CC3NCC(CC4=CC=C(O)C=C4)[NH+]2C3</smiles> is major species at pH 7.3. It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>OCc1ccc(o1)-c1nccc2c3ccccc3[nH]c12</smiles> <smiles>OCc1ccc(o1)-c1nccc2c3ccccc3[nH]c12</smiles> is perlolyrine. It has the role of metabolite . It is also related to or classified as organic molecular entity .


The molecule <smiles>CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.


The molecule <smiles>[C@H](C=O)(N1C2(CCC(CC2)=O)C[C@@H](C1)[NH2+]C)CC3=CC=C(C=C3)OC</smiles> <smiles>[C@H](C=O)(N1C2(CCC(CC2)=O)C[C@@H](C1)[NH2+]C)CC3=CC=C(C=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as methylated secondary ammonium ion  .


The molecule <smiles>C1COCCN1[C@H]2[C@@H]([C@@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1S,2S,5R)-AH23848. It is a conjugate base of a (1S,2S,5R)-AH23848. It is an enantiomer of a (1R,2R,5S)-AH23848(1-).


The molecule <smiles>OCc1ccc(o1)-c1nc(cc2c3ccccc3[nH]c12)C(O)=O</smiles> <smiles>OCc1ccc(o1)-c1nc(cc2c3ccccc3[nH]c12)C(O)=O</smiles> is flazin. It has the role of metabolite . It is also related to or classified as harmala alkaloid .


The molecule <smiles>CC(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)OP(=O)(O)O)O)N</smiles> is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. It derives from a butyryl-CoA and a 3-aminobutanoic acid. It is a conjugate acid of a 3-aminobutyryl-CoA(3-).


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-38074. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1ccc(O)cc1</smiles> <smiles>COc1ccc(O)cc1</smiles> is p-methoxyphenol. It has the role of metabolite . It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8S,9R,10R)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as biphenyls .


The molecule <smiles>C[C@@H]1CC[C@@]2(CCC(=C([C@@H]2[C@H]1C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C</smiles> is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@@H](NC2=O)C(C)C</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@@H](NC2=O)C(C)C</smiles> is cyclo(L-Pro-L-Val). It has the role of metabolite . It is also related to or classified as piperazinone .


The molecule <smiles>COC1=C(C(=C2C(=C1)OCO2)OC)C(=O)C(=C)C3=CC=CC=C3O</smiles> is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has a role as a toxin and a plant metabolite. It is a member of benzodioxoles, an enone, an aromatic ketone, an aromatic ether and a member of phenols.


The molecule <smiles>Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O</smiles> <smiles>Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O</smiles> is A member of the class of  7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of radical scavenger . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is isoflavone . It is also related to or classified as 7-hydroxyisoflavones  .


The molecule <smiles>C(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3,5,6,7,4'-pentahydroxyflavonol substituted by a rutinosyl group at position 3 via a glycosidic linkage. Isolated from Daphniphyllum calycinum, it exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a rutinoside, a tetrahydroxyflavone, a glycosyloxyflavone and a disaccharide derivative.


The molecule <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)C(C)CCC=C(C)C</smiles> <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)C(C)CCC=C(C)C</smiles> is A pentacyclic triterpenoid that is the cinnamate ester of cycloartenol. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of central nervous system drug . It has the role of antineoplastic agent . It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is cycloartenol . Its functional parent is trans-ferulic acid . It is also related to or classified as pentacyclic triterpenoid , cinnamate ester .


The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38078. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)COC(=O)C)O)O)C5=CC=C(C=C5)OC)C)O</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a 6-O-acetyl-beta-D-glucose.


The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol that is the S-enantiomer of  2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is also related to or classified as 1-acyl-sn-glycerol  . It is also related to or classified as 1-monolauroylglycerol  .


The molecule <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3</smiles> <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as 3beta-sterol  .


The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC(CO)O)=O</smiles> <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC(CO)O)=O</smiles> is A 1-monoglyceride where the acyl group is arachidonoyl. Its functional parent is arachidonic acid . It is also related to or classified as 1-acylglycerol 20:4  .


The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4(CC(=O)O3)O)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a secondary alcohol, a quassinoid, an organic heteropentacyclic compound, a delta-lactone, an enone, a cyclic ether, a tetrol, a tertiary alcohol and a secondary alpha-hydroxy ketone.


The molecule <smiles>CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C</smiles> <smiles>CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C</smiles> is A steroid ester obtained by the formal condensation of the hydroxy group of  phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is stigmasterol . It is also related to or classified as acetate ester  . It is also related to or classified as steroid ester .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7R,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>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](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a triol. It derives from a hydride of an ursane.


The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C</smiles> <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C</smiles> is A steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of plant metabolite . It has the role of fungal metabolite . Its functional parent is sitosterol . It is also related to or classified as acetate ester  . It is also related to or classified as steroid ester .


The molecule <smiles>COC(=O)C1=CC(OC)=C(O)C2=C1C(=O)C(=CO2)C1=C(C(C)=O)C2=C(C=C1C(C)=O)C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC</smiles> <smiles>COC(=O)C1=CC(OC)=C(O)C2=C1C(=O)C(=CO2)C1=C(C(C)=O)C2=C(C=C1C(C)=O)C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC</smiles> is A chromone with formula C32H24O14. It is produced by cultures of Chaetomium sp. Goe 100/2, which was isolated from marine algae. It has the role of marine metabolite . It has the role of fungal metabolite .  It is also related to or classified as methyl ester  . It is also related to or classified as polyketide  .  It is also related to or classified as phenols  .    It is also related to or classified as diester  . It is also related to or classified as chromones , organic heterotricyclic compound , aromatic ether , cyclic ether , cyclic ketone , methyl ketone .


The molecule <smiles>C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.C(CC(=O)O)C(=O)O</smiles> is a succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a vatalanib.


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> <smiles>CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as ergostanoid .


The molecule <smiles>C1=CC(=C(C=C1N)C(F)(F)F)Cl</smiles> is a monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has a role as an epitope. It is a chloroaniline, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC(=O)O[C@]3(CC[C@]12C)OC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC(=O)O[C@]3(CC[C@]12C)OC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is (17R)-17-methylincisterol. It has the role of metabolite . It is also related to or classified as terpene lactone .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C=C4)O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C=C4)O)=O)[C@H]([C@H]3O)O</smiles> is trans-4-coumaroyl-AMP(1-). Its functional parent is trans-4-coumarate . Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> is 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile  . It is also related to or classified as benzenes .


The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)[O-])OC)OC</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group of 5-hydroxy-3,3',4',7-tetramethoxyflavone. The major species at pH 7.3. It is a conjugate base of a 5-hydroxy-3,3',4',7-tetramethoxyflavone.


The molecule <smiles>OC[C@H](O)Cc1nccc2c3ccccc3[nH]c12</smiles> <smiles>OC[C@H](O)Cc1nccc2c3ccccc3[nH]c12</smiles> is A member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as beta-carbolines .


The molecule <smiles>C[C@H](CCC(=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]5C=CC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It derives from a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-).


The molecule <smiles>[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O</smiles> <smiles>[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O</smiles> is N(5)-formyl-5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-) . It is also related to or classified as tetrahydromethanopterin .


The molecule <smiles>C[C@H](O)c1nccc2c3ccccc3[nH]c12</smiles> <smiles>C[C@H](O)c1nccc2c3ccccc3[nH]c12</smiles> is A member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . Its functional parent is beta-carboline . It is also related to or classified as secondary alcohol  . It is also related to or classified as beta-carbolines .


The molecule <smiles>C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)CC3=CNC4=CC=CC=C43</smiles> is a homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-threonyl, L-prolylglycyl, L-leucyl and L-asparaginyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.


The molecule <smiles>C[C@@H](O)c1nccc2c3ccccc3[nH]c12</smiles> <smiles>C[C@@H](O)c1nccc2c3ccccc3[nH]c12</smiles> is A member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as secondary alcohol  . It is also related to or classified as beta-carbolines .


The molecule <smiles>C1COCCO1</smiles> <smiles>C1COCCO1</smiles> is A dioxane with oxygen atoms at positions 1 and 4. It has the role of metabolite . It has the role of non-polar solvent . It has the role of carcinogenic agent .  It is also related to or classified as dioxane  . It is also related to or classified as volatile organic compound .


The molecule <smiles>C/C(=C/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)OP(=O)(O)O)O)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).


The molecule <smiles>CCC/C=C/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 a trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of trans,trans-octa-2,4-dienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-) and an acyl-CoA(4-). It is a conjugate base of a trans,trans-octa-2,4-dienoyl-CoA.


The molecule <smiles>OC(=O)C1=CCCC=C1</smiles> <smiles>OC(=O)C1=CCCC=C1</smiles> is cyclohexa-1,5-diene-1-carboxylic acid. It is also related to or classified as cyclohexadienecarboxylic acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12</smiles> <smiles>CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc12</smiles> is A member of the class of adenosines that is adenosine in which the hydroxy group at position 2' is replaced by a methoxy group. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . Its functional parent is adenosine .  It is also related to or classified as ether  . It is also related to or classified as adenosines .


The molecule <smiles>CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4</smiles> is a pyrroloquinoxaline that is pyrrolo[1,2-a]quinoxaline bearing additional 4-methylpiperazin-1-yl and trifluoromethyl substituents at positions 4 and 7 respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist. It is a N-arylpiperazine, an organofluorine compound and a pyrroloquinoxaline.


The molecule <smiles>CC1=CC(=O)[C@]2([C@@H]([C@@H]1OC(=O)C)O2)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a class I yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methyl, acetoxy, and trans,trans-farnesyl groups, respectively (the R,R,R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.5 +-3.9 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester and a class I yanuthone. It derives from a (2-trans,6-trans)-farnesol and a 7-deacetoxyyanuthone A.


The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@H]1CC3=CC=CC=C3)C4=CC=CC=C4)N=N2</smiles> is (4S,7R)-7-phenyl-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O</smiles> <smiles>CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O</smiles> is A pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite . It is also related to or classified as dipeptide  . It is also related to or classified as pyrrolopyrazine .


The molecule <smiles>CC(C)CCCCCCCCC/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 a trans-2,3-didehydroacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (E)-isopentadec-2-enoyl-CoA. Major species at pH 7.3. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.


The molecule <smiles>CC1=CC(=O)CC(C1)(C)C</smiles> is a cyclic ketone, the structure of which is that of cyclohex-2-en-1-one substituted by methyl groups at positions 3, 5 and 5. It has a role as a solvent and a plant metabolite. It is a cyclic ketone and an enone.


The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (6S,7S,8R)-N-(2-fluorophenyl)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC</smiles> <smiles>CCC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC</smiles> is actinopolysporin C. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>[H]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> <smiles>[H]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 formyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite . It is also related to or classified as acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCC)O</smiles> is an N-acylhexadecasphinganine in which the acyl group is specified as stearoyl (octadecanoyl). It is a N-acylhexadecasphinganine and a Cer(d34:0). It derives from an octadecanoic acid.


The molecule <smiles>COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC(C)O</smiles> <smiles>COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)CC(C)O</smiles> is actinopolysporin B. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC=O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)NC=O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C)NC=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)NC=O</smiles> is a glycoside that consists of an alpha-D-mannose residue and five N-formyl-alpha-D-perosamine residues all linked sequentially (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a hexasaccharide derivative.


The molecule <smiles>COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)C(C)O</smiles> <smiles>COC(=O)C(\C)=C\C(C)CC(C)CC(C)(O)C(C)O</smiles> is actinopolysporin A. It has the role of metabolite . It is also related to or classified as monoterpenoid .


The molecule <smiles>CC1=C2C=CC=C(C2=CC=C1)C(=O)O</smiles> is a member of the class of naphthoic acids that is 1-naphthoic acid substituted at position 5 by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 5-methyl-1-naphthoate.


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\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[3-N-acetyl-beta-D-glucosaminyl-1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.


The molecule <smiles>Oc1cc(CCc2cc(O)c(O)c(Br)c2)cc(Br)c1O</smiles> <smiles>Oc1cc(CCc2cc(O)c(O)c(Br)c2)cc(Br)c1O</smiles> is 5,5'-(ethane-1,2-diyl)bis(3-bromobenzene-1,2-diol). It has the role of metabolite . It is also related to or classified as stilbenoid .


The molecule <smiles>COC1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2</smiles> is a member of the class of chromones that is chromone which is substituted by a 2-(4-methoxyphenyl)ethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood from trees of the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a monomethoxybenzene. It derives from a chromone.


The molecule <smiles>Oc1cc2CCc3cc(O)c(O)c(Br)c3-c2c(Br)c1O</smiles> <smiles>Oc1cc2CCc3cc(O)c(O)c(Br)c3-c2c(Br)c1O</smiles> is Polysiphenol. It has the role of metabolite . It is also related to or classified as phenanthrenes .


The molecule <smiles>COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)O</smiles> is a para-terphenyl that is the 3-hydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene. It derives from a terphenyllin.


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-38043. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> is A C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It is also related to or classified as C-glycosyl compound , polyphenol , aromatic ether , xanthones , biaryl .


The molecule <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> <smiles>Nc1nc(=O)[nH]c2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1</smiles> is A purine 2'-deoxyribonucleoside 5'-triphosphate in which the 2'-deoxyribonucleoside moiety is 2'-deoxy-2-hydroxyadenosine. It is a conjugate acid of 2-hydroxy-dATP(3-) . It is also related to or classified as purine 2'-deoxyribonucleoside 5'-triphosphate .


The molecule <smiles>COC1=CC=CC=C1C2CC(C=3C(=CC4=C(C3OC)OCO4)O2)O</smiles> <smiles>COC1=CC=CC=C1C2CC(C=3C(=CC4=C(C3OC)OCO4)O2)O</smiles> is 2-methoxy-11-(2-methoxyphenyl)-4,6,10-trioxatricyclo[7.4.0.0,3,7]trideca-1,3(7),8-trien-13-ol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .


The molecule <smiles>CSC(CC(C(=O)O)N)C(=O)O</smiles> is a glutamic acid derivative with a methylsulfanyl group at position 4. It has a role as a metabolite. It is a glutamic acid derivative, a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide.


The molecule <smiles>Oc1ccc(O)c(CC([O-])=O)c1</smiles> <smiles>Oc1ccc(O)c(CC([O-])=O)c1</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has the role of plant metabolite . It has the role of human metabolite . Its functional parent is acetate . It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F</smiles> is a 1,4-benzodiazepinone that is nitrazepam substituted by a methyl group at position 1 and by a fluoro group at position 2'. It is a potent hypnotic, sedative, and amnestic drug used to treat chronic insomnia. It has a role as a sedative, a GABAA receptor agonist and an anxiolytic drug. It is a 1,4-benzodiazepinone, a C-nitro compound and a member of monofluorobenzenes.


The molecule <smiles>[K+].OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O</smiles> <smiles>[K+].OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O</smiles> is A potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatment of a variety of bacterial infections, where it prevents antibiotic inactivation by microbial lactamases. It has the role of antimicrobial agent . It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor . It has the role of antibacterial drug . It is also related to or classified as potassium salt .


The molecule <smiles>COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1</smiles> <smiles>COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1</smiles> is A hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has the role of metabolite . It has the role of antibacterial agent . It is also related to or classified as (3R)-2'-hydroxyisoflavanones  . It is also related to or classified as methoxyisoflavanone , hydroxyisoflavanone .


The molecule <smiles>OC[C@H](COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>OC[C@H](COP(O)(O)=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate. It is a conjugate acid of 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate(2-) . It is also related to or classified as galactosylglycerol phosphate .


The molecule <smiles>COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> <smiles>COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has the role of metabolite . It has the role of HIV-1 reverse transcriptase inhibitor . It has the role of EC 6.5.1.1 [DNA ligase (ATP)] inhibitor .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound , xanthones , biaryl .


The molecule <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC</smiles> is A mycinamicin composed of a 16-membered ring macrolactone core, an N,N-dimethylated deoxysugar desosamine and a 2-O-methylated 6-deoxysugar javose. It is also related to or classified as mycinamicin .


The molecule <smiles>C([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is an L-idofuranose that has alpha configuration at the carbon bearing the anomeric hydroxy group. It is an enantiomer of an alpha-D-idofuranose.


The molecule <smiles>OP(=S)(O)O</smiles> is a phosphorothioic acid. It is a conjugate acid of a thiophosphate(2-). It is a tautomer of a phosphorothioic O,O,S-acid.


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC(=CC(=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,5-dichlorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of oxalosuccinic acid. It has the role of fundamental metabolite . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>C1CCNCC1</smiles> <smiles>C1CCNCC1</smiles> is an azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine. It has the role of base . It has the role of reagent . It has the role of catalyst . It has the role of non-polar solvent . It has the role of protic solvent . It has the role of plant metabolite . It has the role of human metabolite .  It is also related to or classified as secondary amine  . It is also related to or classified as piperidines , saturated organic heteromonocyclic parent , azacycloalkane .


The molecule <smiles>COc1cc(O)c2c(c1)oc1c(OC)ccc(O)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1c(OC)ccc(O)c1c2=O</smiles> is A member of the class of xanthones that is the 5-O-methyl derivative of  bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has the role of metabolite . It has the role of hypoglycemic agent . Its functional parent is bellidifolin . It is also related to or classified as phenols  . It is also related to or classified as aromatic ether , xanthones .


The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)c1ccccc1</smiles> <smiles>CCCCNC(=O)[C@H](CO)NC(=O)[C@H](O)c1ccccc1</smiles> is A L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and (R)-2-hydroxy-2-phenylacetic acid. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as L-serine derivative .


The molecule <smiles>COC=O</smiles> is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It derives from a methanol.


The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O)CO</smiles> <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and an alpha-D-glucopyranose residue joined in sequence by (1->4) glycosidic bonds. Its functional parent is alpha-lactose . Its functional parent is beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose . It is also related to or classified as trisaccharide .


The molecule <smiles>CC1=CC(=NO1)OS(=O)(=O)O</smiles> is a heterocyclyl sulfate that is 1,2-oxazol-3-yl hydrogen sulfate substituted by a methyl group at position 5. It is a heterocyclyl sulfate and a member of isoxazoles.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CN=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=C1[O-])C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)[O-]</smiles> is an organic cation that is the conjugate base of aurachin B, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).


The molecule <smiles>OC(=O)CCNC(=O)c1cccn1O</smiles> <smiles>OC(=O)CCNC(=O)c1cccn1O</smiles> is A pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as beta-alanine derivative , monocarboxylic acid , pyrrolecarboxamide , N-hydroxypyrrole .


The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccccc1</smiles> <smiles>CCCCNC(=O)[C@H](C)NC(=O)[C@H](O)c1ccccc1</smiles> is an alanine derivative obtained by formal condensation between N-butyl-L-alaninamide and (R)-2-hydroxy-2-phenylacetic acid. It is also related to or classified as secondary carboxamide  . It is also related to or classified as secondary alcohol  . It is also related to or classified as L-alanine derivative .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O)O</smiles> is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is a N(4)-glycosyl-L-asparagine and a glucosaminylamine. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion.


The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N)O)O)C(=O)O</smiles> is a member of the class of polyoxins that is isolated from the soil organism Streptomyces cacaoi var. asoensis. Polyoxorim exhibits fungicidal properties and may be used on rice, industrial grounds, golf courses and parks. It has a role as an EC 2.4.1.16 (chitin synthase) inhibitor and an antifungal agrochemical. It is a polyoxin and an antibiotic fungicide.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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 <smiles>Cc1cc(C(=O)NCCC(O)=O)n(O)c1</smiles> <smiles>Cc1cc(C(=O)NCCC(O)=O)n(O)c1</smiles> is A pyrrolecarboxamide obtained by the formal condensation of 1-hydroxy-4-methyl-1H-pyrrole-2-carboxylic acid with the amino group of 3-aminopropanoic acid. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has the role of metabolite . It has the role of radical scavenger . It is also related to or classified as beta-alanine derivative , monocarboxylic acid , pyrrolecarboxamide , N-hydroxypyrrole .


The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)N(C)C</smiles> <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@H]1O)N(C)C</smiles> is A dTDP-sugar having D-ravidosamine as the sugar component. Its functional parent is D-ravidosamine . It is a conjugate acid of dTDP-D-ravidosamine(1-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>C(C(=O)O)NC=O</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with formic acid. It is a N-formyl amino acid and a N-acylglycine.


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)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate. It is a conjugate base of a lipid X.


The molecule <smiles>C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O</smiles> is a cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It derives from a trans-caffeic acid and a (-)-quinic acid.