1.0 2010-04-08 22:15:21 UTC 2019-11-26 03:19:38 UTC FDB020928 Ustiloxin D Isolated from the false smut balls caused by Ustilaginoidea virens on rice. Ustiloxin D is found in cereals and cereal products. C23H34N4O8 494.5381 494.237664084 2-{[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid {[3-ethyl-11,15-dihydroxy-7-isopropyl-3-methyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid 158243-18-6 CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30) GDXLZSYACWZHOC-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Cyclic peptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Cyclic carboximidic acids Dialkylamines Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Oxacyclic compounds Polyols Propargyl-type 1,3-dipolar organic compounds Secondary alcohols 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Cyclic alpha peptide Cyclic carboximidic acid Ether Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Polyol Propargyl-type 1,3-dipolar organic compound Secondary alcohol Secondary aliphatic amine Secondary amine logp 0.06 ALOGPS logs -2.46 ALOGPS solubility 1.71e+00 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 3.08 ChemAxon pka_strongest_basic 7.69 ChemAxon iupac 2-{[3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-(propan-2-yl)-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid ChemAxon average_mass 494.5381 ChemAxon mono_mass 494.237664084 ChemAxon smiles CCC1(C)OC2=CC(=CC=C2O)C(O)C(NC)C(=O)NC(C(C)C)C(=O)NC1C(=O)NCC(O)=O ChemAxon formula C23H34N4O8 ChemAxon inchi InChI=1S/C23H34N4O8/c1-6-23(4)19(22(34)25-10-15(29)30)27-20(32)16(11(2)3)26-21(33)17(24-5)18(31)12-7-8-13(28)14(9-12)35-23/h7-9,11,16-19,24,28,31H,6,10H2,1-5H3,(H,25,34)(H,26,33)(H,27,32)(H,29,30) ChemAxon inchikey GDXLZSYACWZHOC-UHFFFAOYSA-N ChemAxon polar_surface_area 186.32 ChemAxon refractivity 122.8 ChemAxon polarizability 49.27 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 44642 Specdb::NmrOneD 44643 Specdb::NmrOneD 44644 Specdb::NmrOneD 44645 Specdb::NmrOneD 44646 Specdb::NmrOneD 44647 Specdb::NmrOneD 44648 Specdb::NmrOneD 44649 Specdb::NmrOneD 44650 Specdb::NmrOneD 44651 Specdb::NmrOneD 44652 Specdb::NmrOneD 44653 Specdb::NmrOneD 44654 Specdb::NmrOneD 44655 Specdb::NmrOneD 44656 Specdb::NmrOneD 44657 Specdb::NmrOneD 44658 Specdb::NmrOneD 44659 Specdb::NmrOneD 44660 Specdb::NmrOneD 44661 Specdb::MsMs 294175 Specdb::MsMs 294176 Specdb::MsMs 294177 Specdb::MsMs 334828 Specdb::MsMs 334829 Specdb::MsMs 334830 Specdb::MsMs 2774708 Specdb::MsMs 2774709 Specdb::MsMs 2774710 Specdb::MsMs 2906592 Specdb::MsMs 2906593 Specdb::MsMs 2906594 Specdb::CMs 12826 Specdb::CMs 47089 Specdb::CMs 156443 HMDB41054 458649 #<Reference:0x00007f0896e9c820> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic