1.0 2010-04-08 22:15:21 UTC 2019-11-26 03:19:38 UTC FDB020927 Ustiloxin C Isolated from the false smut balls caused by Ustilaginoidea virens on rice. Ustiloxin C is found in cereals and cereal products. C23H34N4O10S 558.602 558.199564018 2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid {[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid 158274-98-7 CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31) GLUWKRSBTMPQNR-UHFFFAOYSA-N belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Oligopeptides 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 Alpha amino acid amides Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Cyclic peptides Dialkylamines Hydrocarbon derivatives Lactams Macrolactams Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Oxacyclic compounds Primary alcohols Secondary alcohols Secondary carboxylic acid amides Sulfinyl compounds Sulfoxides 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cyclic alpha peptide Ether Hydrocarbon derivative Lactam Macrolactam Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Primary alcohol Secondary alcohol Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Sulfinyl compound Sulfoxide logp -1.04 ALOGPS logs -2.02 ALOGPS solubility 5.30e+00 g/l ALOGPS logp -5.6 ChemAxon pka_strongest_acidic 3.11 ChemAxon pka_strongest_basic 7.46 ChemAxon iupac 2-{[3-ethyl-11,15-dihydroxy-13-(2-hydroxyethanesulfinyl)-3,7-dimethyl-10-(methylamino)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetic acid ChemAxon average_mass 558.602 ChemAxon mono_mass 558.199564018 ChemAxon smiles CCC1(C)OC2=CC(C(O)C(NC)C(=O)NC(C)C(=O)NC1C(=O)NCC(O)=O)=C(C=C2O)S(=O)CCO ChemAxon formula C23H34N4O10S ChemAxon inchi InChI=1S/C23H34N4O10S/c1-5-23(3)19(22(35)25-10-16(30)31)27-20(33)11(2)26-21(34)17(24-4)18(32)12-8-14(37-23)13(29)9-15(12)38(36)7-6-28/h8-9,11,17-19,24,28-29,32H,5-7,10H2,1-4H3,(H,25,35)(H,26,34)(H,27,33)(H,30,31) ChemAxon inchikey GLUWKRSBTMPQNR-UHFFFAOYSA-N ChemAxon polar_surface_area 223.62 ChemAxon refractivity 134.54 ChemAxon polarizability 54.37 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 292861 Specdb::MsMs 292862 Specdb::MsMs 292863 Specdb::MsMs 333175 Specdb::MsMs 333176 Specdb::MsMs 333177 Specdb::MsMs 2781532 Specdb::MsMs 2781533 Specdb::MsMs 2781534 Specdb::MsMs 2926903 Specdb::MsMs 2926904 Specdb::MsMs 2926905 Specdb::NmrOneD 44622 Specdb::NmrOneD 44623 Specdb::NmrOneD 44624 Specdb::NmrOneD 44625 Specdb::NmrOneD 44626 Specdb::NmrOneD 44627 Specdb::NmrOneD 44628 Specdb::NmrOneD 44629 Specdb::NmrOneD 44630 Specdb::NmrOneD 44631 Specdb::NmrOneD 44632 Specdb::NmrOneD 44633 Specdb::NmrOneD 44634 Specdb::NmrOneD 44635 Specdb::NmrOneD 44636 Specdb::NmrOneD 44637 Specdb::NmrOneD 44638 Specdb::NmrOneD 44639 Specdb::NmrOneD 44640 Specdb::NmrOneD 44641 Specdb::CMs 12200 Specdb::CMs 47088 Specdb::CMs 281958 Specdb::CMs 342671 Specdb::CMs 342672 Specdb::CMs 342673 Specdb::CMs 342674 Specdb::CMs 342675 Specdb::CMs 342676 Specdb::CMs 342677 Specdb::CMs 342678 Specdb::CMs 342679 Specdb::CMs 342680 Specdb::CMs 342681 Specdb::CMs 342682 Specdb::CMs 342683 Specdb::CMs 342684 Specdb::CMs 342685 Specdb::CMs 342686 Specdb::CMs 342687 Specdb::CMs 342688 Specdb::CMs 342689 Specdb::CMs 342690 Specdb::CMs 342691 Specdb::CMs 342692 HMDB41053 #<Reference:0x000055ce32c1f9e8> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic